Molecule

ID:44347

General Information
Structure
Molecular Formula
C₁₄H₁₄N₄O
Molecular Mass
254.28716
Exact Mass
254.11676109
Charge
0
InChI
InChI=1S/C14H14N4O/c15-14-16-8-11-9-18(7-6-12(11)17-14)13(19)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H2,15,16,17)
InChIKey
OJETVNVGKAYIST-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)CCN(C2)C(=O)c1ccccc1
Isomeric Smiles
N1(C(=O)c2ccccc2)Cc2c(nc(nc2)N)CC1
Calculated Properties
JChem
Acid pKa
16.484053
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.99044347
LogD (pH = 7.4)
0.9917562
Log P
0.991773
Molar Refractivity
73.5849
Polarizability
26.898895
Polar Surface Area
72.11
Rotatable Bonds
1
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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