Molecule

ID:41781

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O
Molecular Mass
191.22972
Exact Mass
191.10586205
Charge
0
InChI
InChI=1S/C10H13N3O/c1-8(13(2)3)6-10(14)9-7-11-4-5-12-9/h4-7H,1-3H3/b8-6+
InChIKey
QSYTXEPSDSOBIQ-SOFGYWHQSA-N
Canonic Smiles
CN(/C(=C/C(=O)c1nccnc1)/C)C
Isomeric Smiles
C(=C(\N(C)C)/C)/C(=O)c1nccnc1
Calculated Properties
JChem
Acid pKa
15.911953
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.7940738
LogD (pH = 7.4)
-0.12288952
Log P
-0.10193386
Molar Refractivity
55.9463
Polarizability
20.540594
Polar Surface Area
46.09
Rotatable Bonds
3
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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