Molecule

ID:64948

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c17-13-11-6-7-16(9-12(11)14-15-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17)
InChIKey
XDDWGECWOBJRNT-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH][nH]c2c1CCN(C2)Cc1ccccc1
Isomeric Smiles
C1N(Cc2c(C1)c(=O)[nH][nH]2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
11.374671
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4585937
LogD (pH = 7.4)
0.24056847
Log P
0.70357054
Molar Refractivity
77.9693
Polarizability
25.386961
Polar Surface Area
44.37
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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