Molecule

ID:60892

General Information
Structure
Molecular Formula
C₁₃H₁₅N₅O
Molecular Mass
257.2911
Exact Mass
257.12766013
Charge
0
InChI
InChI=1S/C13H15N5O/c1-8-3-5-10(6-4-8)16-12(14)18-13-15-9(2)7-11(19)17-13/h3-7H,1-2H3,(H4,14,15,16,17,18,19)
InChIKey
NKSDQMJJJDHSNF-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1[nH]c(C)cc(=O)n1)Nc1ccc(cc1)C
Isomeric Smiles
c1(nc(=O)cc([nH]1)C)NC(=N)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
6.704695
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.81763977
LogD (pH = 7.4)
0.116739646
Log P
1.1792012
Molar Refractivity
85.8564
Polarizability
27.112707
Polar Surface Area
89.37
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
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Molecule Details
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References
Bioactivity
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