BRS
Mrv0541 02241213272D
23 24 0 0 0 0 999 V2000
-0.8753 1.9460 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.8753 2.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 1.5335 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.9826 1.9460 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.6971 1.5335 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.9826 2.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 1.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 0.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 0.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 1.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 0.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 -0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 -1.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 -2.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 -1.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 -0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3042 -2.1790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 -0.5290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2681 -0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 -0.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 12 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
21 22 1 1 0 0 0
21 23 1 1 0 0 0
M CHG 4 1 1 3 -1 4 1 5 -1
M END
> <DATABASE_ID>
DB07490
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@@](C)(C1=CC=C(Cl)C=C1)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1
> <INCHI_KEY>
InChIKey=MOZUMFSUQQHSCO-MRVPVSSYSA-N
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
29.44080920184637
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_EXACT_MASS>
322.035649179
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C14H11ClN2O5
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol
> <ALOGPS_LOGP>
4.35
> <JCHEM_LOGP>
4.532506672666667
> <ALOGPS_LOGS>
-5.06
> <JCHEM_MASS>
322.701
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.394828164221175
> <JCHEM_PKA_STRONGEST_BASIC>
-7.568071521064664
> <JCHEM_POLAR_SURFACE_AREA>
111.86999999999999
> <JCHEM_REFRACTIVITY>
81.7789
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.80e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB07490
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL
$$$$