Molecule

ID:116712

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀ClN₃O₂S
Molecular Mass
331.7768
Exact Mass
331.01822526
Charge
0
InChI
InChI=1S/C15H10ClN3O2S/c16-11-4-2-5-12(8-11)18-14(9-17-15(18)22)10-3-1-6-13(7-10)19(20)21/h1-9H,(H,17,22)
InChIKey
ICVKXTUHTWEWGX-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)n1c(S)ncc1c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
n1(c(cnc1S)c1cc([N+](=O)[O-])ccc1)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
7.3901424
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1139717
LogD (pH = 7.4)
3.8820274
Log P
4.1769
Molar Refractivity
98.6327
Polarizability
35.135727
Polar Surface Area
63.64
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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