Molecule

ID:86740

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₅
Molecular Mass
330.33522
Exact Mass
330.12157169
Charge
0
InChI
InChI=1S/C13H14N2O.C4H4O4/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13;5-3(6)1-2-4(7)8/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15);1-2H,(H,5,6)(H,7,8)
InChIKey
NEEKVKZFYBQFGT-UHFFFAOYSA-N
Canonic Smiles
OC1CCCc2c1c(N)c1c(n2)cccc1.OC(=O)/C=C/C(=O)O
Isomeric Smiles
n1c2c(c(c3ccccc13)N)C(O)CCC2.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
14.237208
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3788231
LogD (pH = 7.4)
0.39972323
Log P
1.3973336
Molar Refractivity
63.2536
Polarizability
25.273125
Polar Surface Area
59.14
Rotatable Bonds
2
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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