Molecule

ID:50995

General Information
Structure
MolImage
Molecular Formula
C₇H₃ClN₂O₂
Molecular Mass
182.56392
Exact Mass
181.98830503
Charge
0
InChI
InChI=1S/C7H3ClN2O2/c8-5-1-4(2-9)3-10-6(5)7(11)12/h1,3H,(H,11,12)
InChIKey
NHQRPMDOQOKWPU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(c(c1)Cl)C(=O)O
Isomeric Smiles
c1(ncc(C#N)cc1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8304322
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3560463
LogD (pH = 7.4)
-2.2325177
Log P
1.2591475
Molar Refractivity
41.3117
Polarizability
15.657147
Polar Surface Area
73.98
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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