Molecule

ID:14239

General Information
Structure
Molecular Formula
C₁₈H₁₇NO₈
Molecular Mass
375.32948
Exact Mass
375.09541651
Charge
0
InChI
InChI=1S/C16H15NO4.C2H2O4/c1-3-13-15(20-9-18-13)5-11(1)7-17-8-12-2-4-14-16(6-12)21-10-19-14;3-1(4)2(5)6/h1-6,17H,7-10H2;(H,3,4)(H,5,6)
InChIKey
HPEDGYLPVHYLIJ-UHFFFAOYSA-N
Canonic Smiles
N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.OC(=O)C(=O)O
Isomeric Smiles
c12c(ccc(c1)CNCc1cc3c(cc1)OCO3)OCO2.O=C(C(=O)O)O
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.36020982
LogD (pH = 7.4)
1.2827744
Log P
2.5025346
Molar Refractivity
75.4524
Polarizability
30.056877
Polar Surface Area
48.95
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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