Molecule

ID:37652

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-9(2)10-3-5-12(6-4-10)15-8-11(14(17)18)7-13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)
InChIKey
DIVQVOIDVFIFAP-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)N1CC(CC1=O)C(=O)O)C
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1ccc(cc1)C(C)C
Calculated Properties
Provided by Enamine
CLogP
3.15
H Donor
1
Polar Surface Area
57.61
Rotatable Bonds
3
JChem
Log P
1.93
LogD (pH = 7.4)
-1.25
LogD (pH = 5.5)
0.39
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Polar Surface Area
57.61
Molar Refractivity
67
Polarizability
26.66
Acid pKa
3.97
Lipinski's Rule of Five
true
LOG S
-3.30
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