Molecule

ID:89277

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O
Molecular Mass
188.18602
Exact Mass
188.0698109
Charge
0
InChI
InChI=1S/C9H8N4O/c1-6-4-8(14)13-9(12-6)7-5-10-2-3-11-7/h2-5H,1H3,(H,12,13,14)
InChIKey
HGZRUWAFDKWIPP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)nc(n1)c1nccnc1
Isomeric Smiles
n1c(nc(cc1C)O)c1cnccn1
Calculated Properties
JChem
Acid pKa
13.055815
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.86529183
LogD (pH = 7.4)
0.8652926
Log P
0.86529356
Molar Refractivity
60.3335
Polarizability
19.415245
Polar Surface Area
71.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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