Molecule

ID:92098

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₂
Molecular Mass
244.28904
Exact Mass
244.12117776
Charge
0
InChI
InChI=1S/C14H16N2O2/c15-11-14(13(17)18)6-8-16(9-7-14)10-12-4-2-1-3-5-12/h1-5H,6-10H2,(H,17,18)
InChIKey
NGDACVTYGUIJJX-UHFFFAOYSA-N
Canonic Smiles
N#CC1(CCN(CC1)Cc1ccccc1)C(=O)O
Isomeric Smiles
N1(Cc2ccccc2)CCC(C#N)(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.3474135
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.93615913
LogD (pH = 7.4)
-0.9757818
Log P
-0.93567026
Molar Refractivity
68.1801
Polarizability
26.210445
Polar Surface Area
64.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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