Molecule

ID:5179

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₄O
Molecular Mass
254.28716
Exact Mass
254.11676109
Charge
0
InChI
InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)
InChIKey
VRAZIAJSKFRSIP-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(CCc2ccc3c(c2)[nH]cc3)nc([nH]1)N
Isomeric Smiles
Nc1nc(cc(=O)[nH]1)CCc1ccc2cc[nH]c2c1
Calculated Properties
JChem
Acid pKa
11.445704
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.5814139
LogD (pH = 7.4)
1.6157752
Log P
1.616267
Molar Refractivity
74.2741
Polarizability
28.60501
Polar Surface Area
83.27
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.45
LOG S
-3.3
Solubility (Water)
1.29e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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