Molecule

ID:61304

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c17-13(16-7-5-14-6-8-16)11-9-15-12-4-2-1-3-10(11)12/h1-4,9,14-15H,5-8H2
InChIKey
FBXWDVALKBNEJV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c[nH]c2c1cccc2)N1CCNCC1
Isomeric Smiles
c1(C(=O)N2CCNCC2)c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
13.365462
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.4399388
LogD (pH = 7.4)
0.27395085
Log P
0.8340719
Molar Refractivity
66.7717
Polarizability
26.547998
Polar Surface Area
48.13
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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