Molecule

ID:14077

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉NO₇
Molecular Mass
361.34596
Exact Mass
361.11615195
Charge
0
InChI
InChI=1S/C16H17NO3.C2H2O4/c1-18-14-4-2-3-12(7-14)9-17-10-13-5-6-15-16(8-13)20-11-19-15;3-1(4)2(5)6/h2-8,17H,9-11H2,1H3;(H,3,4)(H,5,6)
InChIKey
GGUQCNLPKNUKQA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COc1cccc(c1)CNCc1ccc2c(c1)OCO2
Isomeric Smiles
c12c(ccc(c1)CNCc1cccc(c1)OC)OCO2.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.19880465
LogD (pH = 7.4)
1.4040892
Log P
2.7216299
Molar Refractivity
76.1487
Polarizability
30.105072
Polar Surface Area
39.72
Rotatable Bonds
6
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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