Molecule

ID:136716

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇NO₇
Molecular Mass
239.22308
Exact Mass
239.10050189
Charge
0
InChI
InChI=1S/C8H15NO6.H2O/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11;/h2,5-8,11,13-15H,3H2,1H3,(H,9,12);1H2/t5-,6+,7+,8-;/m0./s1
InChIKey
KVWIBLJBIFTKIZ-SZPCUAKFSA-N
Canonic Smiles
O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)NC(=O)C.O
Isomeric Smiles
CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O.O
Calculated Properties
JChem
Acid pKa
11.564821
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.8563962
LogD (pH = 7.4)
-3.8564246
Log P
-3.8563957
Molar Refractivity
48.4469
Polarizability
19.496147
Polar Surface Area
127.09
Rotatable Bonds
6
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