Molecule

ID:114612

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N
Molecular Mass
173.2542
Exact Mass
173.12044949
Charge
0
InChI
InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3
InChIKey
ZNRLMGFXSPUZNR-UHFFFAOYSA-N
Canonic Smiles
CC1=CC(C)(C)Nc2c1cccc2
Isomeric Smiles
N1c2c(C(=CC1(C)C)C)cccc2
Calculated Properties
JChem
Acid pKa
19.156578
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7879214
LogD (pH = 7.4)
2.8035107
Log P
2.8037133
Molar Refractivity
58.464
Polarizability
21.67786
Polar Surface Area
12.03
Rotatable Bonds
0
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
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References
Bioactivity
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