Molecule

ID:132507

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O
Molecular Mass
255.31498
Exact Mass
255.13716218
Charge
0
InChI
InChI=1S/C15H17N3O/c16-10-13(11-17)8-12-3-4-15-14(9-12)2-1-5-18(15)6-7-19/h3-4,9,13,19H,1-2,5-8H2
InChIKey
ANBPREOOKGEEDY-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCCc2c1ccc(c2)CC(C#N)C#N
Isomeric Smiles
c1cc2c(cc1CC(C#N)C#N)CCCN2CCO
Calculated Properties
JChem
Acid pKa
9.300841
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.805828
LogD (pH = 7.4)
1.803175
Log P
1.8085384
Molar Refractivity
74.8484
Polarizability
27.537533
Polar Surface Area
71.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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