Molecule

ID:64716

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₂
Molecular Mass
257.2878
Exact Mass
257.11642674
Charge
0
InChI
InChI=1S/C14H15N3O2/c18-13-11-9-17(8-10-4-2-1-3-5-10)7-6-12(11)15-14(19)16-13/h1-5H,6-9H2,(H2,15,16,18,19)
InChIKey
CTFWHSOMLHCMRJ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)[nH]c2c1CN(CC2)Cc1ccccc1
Isomeric Smiles
c12c(=O)[nH]c(=O)[nH]c1CCN(C2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.940676
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.829557
LogD (pH = 7.4)
-0.1065959
Log P
0.42640755
Molar Refractivity
72.4074
Polarizability
27.307014
Polar Surface Area
61.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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