Molecule

ID:76991

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O
Molecular Mass
239.27252
Exact Mass
239.10586205
Charge
0
InChI
InChI=1S/C14H13N3O/c15-12-3-4-13-10(8-12)5-7-17(13)14(18)11-2-1-6-16-9-11/h1-4,6,8-9H,5,7,15H2
InChIKey
YEFBINZXOMLZTB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)CCN2C(=O)c1cccnc1
Isomeric Smiles
N1(c2c(cc(cc2)N)CC1)C(=O)c1cnccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.91319674
LogD (pH = 7.4)
0.922369
Log P
0.92248684
Molar Refractivity
70.5605
Polarizability
26.12748
Polar Surface Area
59.22
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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