Molecule

ID:104771

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₆
Molecular Mass
310.30252
Exact Mass
310.11648631
Charge
0
InChI
InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)
InChIKey
PDSLRCZINIDLMU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)N
Isomeric Smiles
NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2057846
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.8957174
LogD (pH = 7.4)
-5.629985
Log P
-2.7038755
Molar Refractivity
75.185
Polarizability
29.565477
Polar Surface Area
149.95
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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