Molecule

ID:76085

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₃O₂
Molecular Mass
213.62102
Exact Mass
213.03050419
Charge
0
InChI
InChI=1S/C8H8ClN3O2/c1-4-7(5(2)13-11-4)8-10-6(3-9)12-14-8/h3H2,1-2H3
InChIKey
UBNGKQCKUVRCGR-UHFFFAOYSA-N
Canonic Smiles
ClCc1noc(n1)c1c(C)noc1C
Isomeric Smiles
n1c(c2c(onc2C)C)onc1CCl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7546101
LogD (pH = 7.4)
1.7546196
Log P
1.7546197
Molar Refractivity
62.3365
Polarizability
19.060907
Polar Surface Area
64.95
Rotatable Bonds
2
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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