Molecule

ID:113109

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₃
Molecular Mass
237.29486
Exact Mass
237.13649347
Charge
0
InChI
InChI=1S/C13H19NO3/c15-11(16)7-14-12(17)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H,14,17)(H,15,16)
InChIKey
FGCTZJMAHLGRBY-UHFFFAOYSA-N
Canonic Smiles
O=C(C12CC3CC(C2)CC(C1)C3)NCC(=O)O
Isomeric Smiles
C12(C(=O)NCC(=O)O)CC3CC(C2)CC(C1)C3
Calculated Properties
JChem
Acid pKa
4.104405
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.13515873
LogD (pH = 7.4)
-1.821743
Log P
1.2744931
Molar Refractivity
61.1918
Polarizability
24.25213
Polar Surface Area
66.4
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