Molecule

ID:65000

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClN₃
Molecular Mass
165.57976
Exact Mass
165.00937482
Charge
0
InChI
InChI=1S/C7H4ClN3/c8-6-2-1-5-7(11-6)10-4-3-9-5/h1-4H
InChIKey
WHKACFUJNYOJPD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)nccn2
Isomeric Smiles
c1cnc2c(n1)nc(cc2)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2305812
LogD (pH = 7.4)
1.2306317
Log P
1.2306323
Molar Refractivity
42.7324
Polarizability
16.430887
Polar Surface Area
38.67
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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