Molecule

ID:4545

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O
Molecular Mass
240.30034
Exact Mass
240.12626314
Charge
0
InChI
InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1
InChIKey
MODBYAQUXXEFRM-CQSZACIVSA-N
Canonic Smiles
CC[C@H](c1ccccc1)C(=O)Nc1ccncc1
Isomeric Smiles
O=C([C@H](CC)c1ccccc1)Nc1ccncc1
Calculated Properties
JChem
Acid pKa
13.246817
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4916425
LogD (pH = 7.4)
2.808311
Log P
2.8151786
Molar Refractivity
72.6615
Polarizability
27.593563
Polar Surface Area
41.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.69
LOG S
-3.14
Solubility (Water)
1.75e-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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