Molecule

ID:107670

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-13(8-2-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,8H2,1H3
InChIKey
DNRTTXXWWAKULZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)N(CCC#N)C
Isomeric Smiles
CN(CCC#N)c1ccc(C=O)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.566433
LogD (pH = 7.4)
1.5667331
Log P
1.5667369
Molar Refractivity
56.8339
Polarizability
20.566683
Polar Surface Area
44.1
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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