Molecule

ID:60233

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₄
Molecular Mass
201.2197
Exact Mass
201.10010797
Charge
0
InChI
InChI=1S/C9H15NO4/c1-14-4-2-3-10-6-7(9(12)13)5-8(10)11/h7H,2-6H2,1H3,(H,12,13)
InChIKey
IULBBAKLFCDXJH-UHFFFAOYSA-N
Canonic Smiles
COCCCN1CC(CC1=O)C(=O)O
Isomeric Smiles
C1(C(=O)O)CN(C(=O)C1)CCCOC
Calculated Properties
JChem
Acid pKa
4.301998
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1869717
LogD (pH = 7.4)
-3.9258358
Log P
-0.96429706
Molar Refractivity
49.1494
Polarizability
19.111729
Polar Surface Area
66.84
Rotatable Bonds
5
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