Molecule

ID:17986

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₂
Molecular Mass
231.29028
Exact Mass
231.12592879
Charge
0
InChI
InChI=1S/C14H17NO2/c1-9(2)11(7-14(16)17)12-8-15-13-6-4-3-5-10(12)13/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)
InChIKey
FHQYOYXBMOXDKF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1c[nH]c2c1cccc2)C(C)C
Isomeric Smiles
c1(c[nH]c2c1cccc2)C(CC(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
4.935722
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.50439
LogD (pH = 7.4)
0.7430196
Log P
3.1729317
Molar Refractivity
66.7513
Polarizability
27.103872
Polar Surface Area
53.09
Rotatable Bonds
4
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