Molecule

ID:1947

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O
Molecular Mass
240.30034
Exact Mass
240.12626314
Charge
0
InChI
InChI=1S/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/t12-/m0/s1
InChIKey
PGKUSHWBQJPFOP-LBPRGKRZSA-N
Canonic Smiles
O=C1CN2CCCC[C@H]2c2c1c1ccccc1[nH]2
Isomeric Smiles
c1c2c(ccc1)c1c([nH]2)[C@H]2N(CC1=O)CCCC2
Calculated Properties
JChem
Acid pKa
12.438451
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0960248
LogD (pH = 7.4)
2.1024296
Log P
2.1025155
Molar Refractivity
71.2206
Polarizability
28.584408
Polar Surface Area
36.1
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.37
LOG S
-2.35
Solubility (Water)
1.07e+00 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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