Molecule

ID:75498

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₄
Molecular Mass
180.5944
Exact Mass
180.02027386
Charge
0
InChI
InChI=1S/C7H5ClN4/c8-6-4-7(10-5-9-6)12-3-1-2-11-12/h1-5H
InChIKey
HDRFFLHBLUPAKE-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)n1cccn1
Isomeric Smiles
n1cccn1c1cc(ncn1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5541722
LogD (pH = 7.4)
1.5542326
Log P
1.5542333
Molar Refractivity
47.2636
Polarizability
16.939611
Polar Surface Area
43.6
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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