Molecule

ID:1705

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-/m1/s1
InChIKey
DKDILZBBFKZMRO-OAHLLOKOSA-N
Canonic Smiles
O=C([C@@H](Cc1cnc[nH]1)N)Nc1ccc2c(c1)cccc2
Isomeric Smiles
c1cccc2c1cc(cc2)NC(=O)[C@H](N)Cc1[nH]cnc1
Calculated Properties
JChem
Acid pKa
12.7452135
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.7279854
LogD (pH = 7.4)
0.34276
Log P
1.0742234
Molar Refractivity
82.7865
Polarizability
32.510307
Polar Surface Area
83.8
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.1
LOG S
-3.43
Solubility (Water)
1.04e-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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