Molecule

ID:34629

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-13-7(12)6-5-11-4-2-3-9-8(11)10-6/h2-5H,1H3
InChIKey
FXPAATUDJDSKSM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cn2c(n1)nccc2
Isomeric Smiles
c1ccn2c(n1)nc(c2)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.00346175
LogD (pH = 7.4)
-0.0033788655
Log P
-0.0033778087
Molar Refractivity
46.4429
Polarizability
16.898693
Polar Surface Area
56.49
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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