Molecule

ID:31807

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O
Molecular Mass
253.2991
Exact Mass
253.12151212
Charge
0
InChI
InChI=1S/C15H15N3O/c16-13-5-6-14-11(9-13)4-2-8-18(14)15(19)12-3-1-7-17-10-12/h1,3,5-7,9-10H,2,4,8,16H2
InChIKey
WLVCLQWPPSUUGN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)CCCN2C(=O)c1cccnc1
Isomeric Smiles
N1(C(=O)c2cnccc2)c2c(cc(cc2)N)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3573158
LogD (pH = 7.4)
1.3669319
Log P
1.3670555
Molar Refractivity
75.1615
Polarizability
27.969954
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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