Molecule

ID:38744

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₆
Molecular Mass
275.29824
Exact Mass
275.1368874
Charge
0
InChI
InChI=1S/C12H21NO6/c1-12(2,3)19-11(18)13-8(10(16)17)6-4-5-7-9(14)15/h8H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)
InChIKey
KQFQLJOHYATVAV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NC(=O)OC(C)(C)C)CCCCC(=O)O
Isomeric Smiles
C(CCCC(C(=O)O)NC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5727131
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.7145406
LogD (pH = 7.4)
-4.9246483
Log P
1.4493726
Molar Refractivity
65.3627
Polarizability
25.94282
Polar Surface Area
112.93
Rotatable Bonds
9
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