Molecule

ID:43992

General Information
Structure
Molecular Formula
C₉H₇ClN₂OS
Molecular Mass
226.68268
Exact Mass
225.99676153
Charge
0
InChI
InChI=1S/C9H7ClN2OS/c10-6-2-1-5-3-8(9(13)12-11)14-7(5)4-6/h1-4H,11H2,(H,12,13)
InChIKey
PBXBFDUSQOVCGK-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc2c(s1)cc(cc2)Cl
Isomeric Smiles
c1(sc2c(c1)ccc(c2)Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.836918
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.139336
LogD (pH = 7.4)
2.139912
Log P
2.1399193
Molar Refractivity
57.5495
Polarizability
22.651323
Polar Surface Area
55.12
Rotatable Bonds
1
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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