Molecule

ID:119918

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₄N₄O₈
Molecular Mass
602.63436
Exact Mass
602.23766407
Charge
0
InChI
InChI=1S/2C15H16N2O2.C2H2O4/c2*1-18-12-4-5-15-14(7-12)11(9-17-15)8-16-10-13-3-2-6-19-13;3-1(4)2(5)6/h2*2-7,9,16-17H,8,10H2,1H3;(H,3,4)(H,5,6)
InChIKey
FGKGBOQZBFZPKV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COc1ccc2c(c1)c(CNCc1ccco1)c[nH]2.COc1ccc2c(c1)c(CNCc1ccco1)c[nH]2
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)OC)CNCc1occc1.c1(c2c([nH]c1)ccc(c2)OC)CNCc1occc1.C(=O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
16.304388
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.19767237
LogD (pH = 7.4)
1.5361967
Log P
2.257405
Molar Refractivity
73.8592
Polarizability
29.727737
Polar Surface Area
50.19
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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