Molecule

ID:3903

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₇
Molecular Mass
326.30192
Exact Mass
326.11140093
Charge
0
InChI
InChI=1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m0/s1
InChIKey
JSBCZGSPFATCOV-JPYZYGQNSA-N
Canonic Smiles
OC[C@@H]1O[C@H](NC(=O)NC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
OC[C@@H]1O[C@H](NC(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
10.368605
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-1.7113445
LogD (pH = 7.4)
-1.7118
Log P
-1.7113372
Molar Refractivity
75.9378
Polarizability
29.93902
Polar Surface Area
148.35
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.13
LOG S
-1.16
Solubility (Water)
2.24e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation