Molecule

ID:114513

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₃
Molecular Mass
245.23404
Exact Mass
245.08004123
Charge
0
InChI
InChI=1S/C12H11N3O3/c16-11-2-1-10(9-3-6-13-7-4-9)14-15(11)8-5-12(17)18/h1-4,6-7H,5,8H2,(H,17,18)
InChIKey
SXWVIDTZAZXJSI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nc(ccc1=O)c1ccncc1
Isomeric Smiles
n1n(c(=O)ccc1c1ccncc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6038225
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6251717
LogD (pH = 7.4)
-3.1759422
Log P
-0.6287748
Molar Refractivity
64.2272
Polarizability
23.84921
Polar Surface Area
82.86
Rotatable Bonds
4
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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