Molecule

ID:132642

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₄O
Molecular Mass
280.32444
Exact Mass
280.13241115
Charge
0
InChI
InChI=1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKey
DKDILZBBFKZMRO-HNNXBMFYSA-N
Canonic Smiles
O=C([C@H](Cc1cnc[nH]1)N)Nc1ccc2c(c1)cccc2
Isomeric Smiles
c1ccc2cc(ccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)N
Calculated Properties
JChem
LogD (pH = 7.4)
1.02
LogD (pH = 5.5)
-1.00
Log P
1.41
Rotatable Bonds
4
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.55
Polar Surface Area
83.80
Polarizability
30.64
Molar Refractivity
82.22
LOG S
-4.34
Data Source
Names and Identifiers
Registration numbers
Properties
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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