Molecule

ID:13456

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₄
Molecular Mass
289.2866
Exact Mass
289.10625598
Charge
0
InChI
InChI=1S/C14H15N3O4/c18-12(15-7-5-13(19)20)6-8-17-9-16-11-4-2-1-3-10(11)14(17)21/h1-4,9H,5-8H2,(H,15,18)(H,19,20)
InChIKey
LWFTXLYBXLNZGK-UHFFFAOYSA-N
Canonic Smiles
O=C(CCn1cnc2c(c1=O)cccc2)NCCC(=O)O
Isomeric Smiles
c1ccc2c(c1)ncn(c2=O)CCC(=O)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9647522
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8259062
LogD (pH = 7.4)
-3.4255517
Log P
-0.62987155
Molar Refractivity
76.083
Polarizability
27.853075
Polar Surface Area
99.07
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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