Molecule

ID:118873

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₂
Molecular Mass
231.29028
Exact Mass
231.12592879
Charge
0
InChI
InChI=1S/C14H17NO2/c1-9-14(2,3)11-8-10(5-7-13(16)17)4-6-12(11)15-9/h4,6,8H,5,7H2,1-3H3,(H,16,17)
InChIKey
QIMIOCZMNPBLPO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc2c(c1)C(C)(C)C(=N2)C
Isomeric Smiles
N1=C(C(c2c1ccc(c2)CCC(=O)O)(C)C)C
Calculated Properties
JChem
Acid pKa
4.295392
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1613991
LogD (pH = 7.4)
0.5118414
Log P
2.4042432
Molar Refractivity
68.5884
Polarizability
25.540188
Polar Surface Area
49.66
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation