Molecule

ID:60386

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClN₃O
Molecular Mass
181.57916
Exact Mass
181.00428944
Charge
0
InChI
InChI=1S/C7H4ClN3O/c8-6-5(2-1-3-9-6)7-10-4-12-11-7/h1-4H
InChIKey
LGBBGSVXHBJPCA-UHFFFAOYSA-N
Canonic Smiles
Clc1ncccc1c1ncon1
Isomeric Smiles
c1(c2c(nccc2)Cl)ncon1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7429322
LogD (pH = 7.4)
1.7429336
Log P
1.7429336
Molar Refractivity
55.7944
Polarizability
16.832455
Polar Surface Area
51.81
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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