Molecule

ID:68453

General Information
Structure
MolImage
Molecular Formula
C₄H₃ClN₂
Molecular Mass
114.53302
Exact Mass
113.99847579
Charge
0
InChI
InChI=1S/C4H3ClN2/c5-4-2-1-3-6-7-4/h1-3H
InChIKey
IBWYHNOFSKJKKY-UHFFFAOYSA-N
Canonic Smiles
Clc1cccnn1
Isomeric Smiles
c1(cccnn1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.60001826
LogD (pH = 7.4)
0.6000252
Log P
0.6000253
Molar Refractivity
29.6305
Polarizability
10.53383
Polar Surface Area
25.78
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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