Molecule

ID:114809

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₄
Molecular Mass
196.63686
Exact Mass
196.05157399
Charge
0
InChI
InChI=1S/C8H9ClN4/c1-5(2)13-4-11-6-3-10-8(9)12-7(6)13/h3-5H,1-2H3
InChIKey
RIBKWYDHQVKCIF-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc2c(n1)n(cn2)C(C)C
Isomeric Smiles
n1(c2nc(ncc2nc1)Cl)C(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6089112
LogD (pH = 7.4)
1.6090631
Log P
1.609065
Molar Refractivity
51.1481
Polarizability
19.665447
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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