Molecule

ID:65321

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₄
Molecular Mass
255.31014
Exact Mass
255.14705816
Charge
0
InChI
InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-9-6-13(7-9)4-8(5-13)10(15)16/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
QFGQEEVKWSGRQJ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC1CC2(C1)CC(C2)C(=O)O
Isomeric Smiles
C12(CC(C1)C(=O)O)CC(C2)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.0176115
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.0748446
LogD (pH = 7.4)
-1.5814561
Log P
1.5674253
Molar Refractivity
64.6664
Polarizability
25.698845
Polar Surface Area
75.63
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