Molecule

ID:5250

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
InChIKey
PJHSLLRNPASXIS-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1ccc(o1)c1cccnc1)C
Isomeric Smiles
c1(cccnc1)c1ccc(o1)CN(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.5888023
LogD (pH = 7.4)
0.17370215
Log P
1.3244433
Molar Refractivity
59.8484
Polarizability
24.33778
Polar Surface Area
29.27
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.61
LOG S
-2.48
Solubility (Water)
6.75e-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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