Molecule

ID:132456

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₄O₃
Molecular Mass
268.22762
Exact Mass
268.05964014
Charge
0
InChI
InChI=1S/C13H8N4O3/c14-4-8(12(17)9(5-15)6-16)1-7-2-10(18)13(20)11(19)3-7/h1-3,18-20H,17H2/b8-1+
InChIKey
JKNOYWVMHPMBEL-UNXLUWIOSA-N
Canonic Smiles
N#C/C(=C\c1cc(O)c(c(c1)O)O)/C(=C(C#N)C#N)N
Isomeric Smiles
c1c(cc(c(c1O)O)O)/C=C(\C#N)/C(=C(C#N)C#N)N
Calculated Properties
JChem
Acid pKa
6.9704657
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
0.12637085
LogD (pH = 7.4)
-0.41794407
Log P
0.14072172
Molar Refractivity
71.8824
Polarizability
25.374443
Polar Surface Area
158.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation