Molecule

ID:10458

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)11-2-1-10-3-4-15-12(10)9-11/h1-4,9,14-15H,5-8H2
InChIKey
USRKDEZHNHRTIB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc2c(c1)[nH]cc2)N1CCNCC1
Isomeric Smiles
C(=O)(c1cc2c(cc1)cc[nH]2)N1CCNCC1
Calculated Properties
JChem
Acid pKa
15.055175
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.4399395
LogD (pH = 7.4)
0.27395076
Log P
0.8340719
Molar Refractivity
66.7717
Polarizability
26.543125
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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