Molecule

ID:70759

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₂
Molecular Mass
193.20254
Exact Mass
193.08512661
Charge
0
InChI
InChI=1S/C7H7N3.C2H4O2/c8-6-2-4-10-7-5(6)1-3-9-7;1-2(3)4/h1-4H,(H3,8,9,10);1H3,(H,3,4)
InChIKey
DQXDMLNTPZMDBL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccnc2c1cc[nH]2.CC(=O)O
Isomeric Smiles
c12c(c(ccn1)N)cc[nH]2.C(=O)(C)O
Calculated Properties
JChem
Acid pKa
14.939359
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.6706421
LogD (pH = 7.4)
-0.2543336
Log P
0.39287147
Molar Refractivity
39.6406
Polarizability
15.113974
Polar Surface Area
54.7
Rotatable Bonds
0
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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