Molecule

ID:66037

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c16-12-14-11-10(7-4-8-13-11)15(12)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,13,14,16)
InChIKey
RXPGJEKERBHADP-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2c(n1C1CCCCC1)cccn2
Isomeric Smiles
c1(=O)[nH]c2c(n1C1CCCCC1)cccn2
Calculated Properties
JChem
Acid pKa
10.688357
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3645492
LogD (pH = 7.4)
2.3662276
Log P
2.3664644
Molar Refractivity
62.2815
Polarizability
23.189915
Polar Surface Area
45.23
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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