Molecule

ID:69142

General Information
Structure
Molecular Formula
C₃H₃ClN₂
Molecular Mass
102.52232
Exact Mass
101.99847579
Charge
0
InChI
InChI=1S/C3H3ClN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
InChIKey
BQRBAXFOPZRMCU-UHFFFAOYSA-N
Canonic Smiles
Clc1c[nH]cn1
Isomeric Smiles
c1nc(c[nH]1)Cl
Calculated Properties
JChem
Acid pKa
12.185359
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.65075964
LogD (pH = 7.4)
0.6786215
Log P
0.67899764
Molar Refractivity
24.8789
Polarizability
9.143593
Polar Surface Area
28.68
Rotatable Bonds
0
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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