Molecule

ID:5471

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂N₂O₄S₂
Molecular Mass
372.41818
Exact Mass
372.02384887
Charge
0
InChI
InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-
InChIKey
ZTWBCEZQPRYIGY-ZROIWOOFSA-N
Canonic Smiles
S=C1S/C(=C\c2cccc(c2O)[N+](=O)[O-])/C(=O)N1Cc1ccccc1
Isomeric Smiles
O=C1/C(=C/c2c(O)c([N+](=O)[O-])ccc2)/SC(=S)N1Cc1ccccc1
Calculated Properties
JChem
Acid pKa
6.0973506
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.227615
LogD (pH = 7.4)
3.0786211
Log P
4.3243966
Molar Refractivity
103.0268
Polarizability
38.454647
Polar Surface Area
86.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.64
LOG S
-5.09
Solubility (Water)
3.03e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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