Molecule

ID:48413

General Information
Structure
Molecular Formula
C₈H₉ClN₄O
Molecular Mass
212.63626
Exact Mass
212.04648861
Charge
0
InChI
InChI=1S/C8H9ClN4O/c9-6-3-10-4-7(12-6)13-2-1-11-8(14)5-13/h3-4H,1-2,5H2,(H,11,14)
InChIKey
OJJHWDRKKFTCCA-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1cncc(n1)Cl
Isomeric Smiles
n1c(N2CC(=O)NCC2)cncc1Cl
Calculated Properties
JChem
Acid pKa
12.43139
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.21218611
LogD (pH = 7.4)
-0.21218759
Log P
-0.21218398
Molar Refractivity
53.1869
Polarizability
19.581718
Polar Surface Area
58.12
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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