Molecule

ID:3840

General Information
Structure
Molecular Formula
C₁₁H₁₈N₂O₇
Molecular Mass
290.26982
Exact Mass
290.11140093
Charge
0
InChI
InChI=1S/C11H18N2O7/c1-4(14)13-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,15-17H,3,12H2,1H3,(H,13,14)(H,18,19)/t5-,6-,8+,9+,10+/m0/s1
InChIKey
VJTPBNUXDULDQD-CUZACWQJSA-N
Canonic Smiles
NC[C@@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
Isomeric Smiles
CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@@H](O)CN)C(=O)O
Calculated Properties
JChem
Acid pKa
3.363814
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-6.0603013
LogD (pH = 7.4)
-6.0638943
Log P
-6.0586324
Molar Refractivity
65.7682
Polarizability
26.099392
Polar Surface Area
162.34
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.83
LOG S
-0.79
Solubility (Water)
4.76e+01 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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