Molecule

ID:1720

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₂
Molecular Mass
222.28506
Exact Mass
222.11569846
Charge
0
InChI
InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2
InChIKey
UUEYCHLWAOBOHG-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)CCc1c[nH]c2c1cccc2
Isomeric Smiles
c1(CCc2ccncc2)c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
17.27855
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0575395
LogD (pH = 7.4)
3.3834968
Log P
3.390698
Molar Refractivity
69.3258
Polarizability
27.863523
Polar Surface Area
28.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.9
LOG S
-4.41
Solubility (Water)
8.69e-03 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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