Molecule

ID:101121

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-4-2-11(3-5-12)13-10-16/h2-5H,6-9H2,1H3
InChIKey
HUJDWVCICJKNQJ-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1)N=C=O
Isomeric Smiles
N1(c2ccc(N=C=O)cc2)CCN(CC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.29065585
LogD (pH = 7.4)
1.6808147
Log P
1.8379649
Molar Refractivity
65.6087
Polarizability
23.776697
Polar Surface Area
35.91
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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