Molecule

ID:48518

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄O
Molecular Mass
192.21778
Exact Mass
192.10111102
Charge
0
InChI
InChI=1S/C9H12N4O/c10-7-2-1-3-12-9(7)13-5-4-11-8(14)6-13/h1-3H,4-6,10H2,(H,11,14)
InChIKey
CJXOFPWQCZWCNV-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1ncccc1N
Isomeric Smiles
N1(c2ncccc2N)CC(=O)NCC1
Calculated Properties
JChem
Acid pKa
14.002657
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8047587
LogD (pH = 7.4)
-0.7618115
Log P
-0.64765936
Molar Refractivity
54.1781
Polarizability
19.58113
Polar Surface Area
71.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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