Molecule

ID:41790

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c1-9-7-8-10(2)16(9)12-6-4-3-5-11(12)13(17)15-14/h3-8H,14H2,1-2H3,(H,15,17)
InChIKey
DVFUCUFJPSVXLW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccccc1n1c(C)ccc1C
Isomeric Smiles
n1(c2c(C(=O)NN)cccc2)c(ccc1C)C
Calculated Properties
JChem
Acid pKa
14.871239
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.228204
LogD (pH = 7.4)
1.2290887
Log P
1.2291
Molar Refractivity
79.6723
Polarizability
26.103022
Polar Surface Area
60.05
Rotatable Bonds
1
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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