Molecule

ID:4113

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₇
Molecular Mass
264.23254
Exact Mass
264.09575086
Charge
0
InChI
InChI=1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5-,6+,7-,9-/m0/s1
InChIKey
BUPVODXECQDZQR-MNDKRXPHSA-N
Canonic Smiles
OC[C@@H]1O[C@](NC(=O)C)(C(=O)N)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
CC(=O)N[C@@]1(O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N
Calculated Properties
JChem
Acid pKa
10.984227
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-4.0108495
LogD (pH = 7.4)
-4.010949
Log P
-4.0108485
Molar Refractivity
55.1893
Polarizability
22.560286
Polar Surface Area
162.34
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.56
LOG S
-0.28
Solubility (Water)
1.38e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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