Molecule

ID:30085

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₅
Molecular Mass
330.33522
Exact Mass
330.12157169
Charge
0
InChI
InChI=1S/C15H16N2O.C2H2O4/c1-2-6-15-14(5-1)12(10-17-15)7-8-16-11-13-4-3-9-18-13;3-1(4)2(5)6/h1-6,9-10,16-17H,7-8,11H2;(H,3,4)(H,5,6)
InChIKey
LLYODEJFHKJCNM-UHFFFAOYSA-N
Canonic Smiles
C(Cc1c[nH]c2c1cccc2)NCc1ccco1.OC(=O)C(=O)O
Isomeric Smiles
[nH]1cc(c2c1cccc2)CCNCc1occc1.O=C(C(=O)O)O
Calculated Properties
JChem
Acid pKa
17.167543
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.24660346
LogD (pH = 7.4)
1.3304285
Log P
2.7037375
Molar Refractivity
72.151
Polarizability
29.013214
Polar Surface Area
40.96
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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