Molecule

ID:64660

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O
Molecular Mass
241.2884
Exact Mass
241.12151212
Charge
0
InChI
InChI=1S/C14H15N3O/c18-14-12-6-7-17(9-13(12)15-10-16-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,15,16,18)
InChIKey
NBOPLUXBZUJFHI-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1CCN(C2)Cc1ccccc1
Isomeric Smiles
C1N(Cc2c(C1)c(=O)[nH]cn2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
11.665327
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8342803
LogD (pH = 7.4)
0.7039814
Log P
0.95261735
Molar Refractivity
71.1869
Polarizability
26.821016
Polar Surface Area
44.7
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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