Molecule

ID:65028

General Information
Structure
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-7-6-4(1-2-10-7)5(3-11-6)8(12)13/h1-3,11H,(H,12,13)
InChIKey
HMQKIZPARXCHGF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2c1ccnc2Cl
Isomeric Smiles
c1nc(c2[nH]cc(c2c1)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.5190222
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6380851
LogD (pH = 7.4)
-2.033722
Log P
1.3361402
Molar Refractivity
48.1099
Polarizability
18.951883
Polar Surface Area
65.98
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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