Molecule

ID:11540

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₄
Molecular Mass
291.30248
Exact Mass
291.12190604
Charge
0
InChI
InChI=1S/C14H17N3O4/c18-8-7-15-5-6-16-13(20)11-12(19)9-3-1-2-4-10(9)17-14(11)21/h1-4,15,18H,5-8H2,(H,16,20)(H2,17,19,21)
InChIKey
VEEJIEHATOIVTE-UHFFFAOYSA-N
Canonic Smiles
OCCNCCNC(=O)c1c(=O)[nH]c2c(c1O)cccc2
Isomeric Smiles
c1(c(c2c([nH]c1=O)cccc2)O)C(=O)NCCNCCO
Calculated Properties
JChem
Acid pKa
6.3479443
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-3.7513175
LogD (pH = 7.4)
-2.9736917
Log P
-2.9731193
Molar Refractivity
78.9814
Polarizability
29.371288
Polar Surface Area
110.69
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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