Molecule

ID:6060

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂O
Molecular Mass
232.3214
Exact Mass
232.15756327
Charge
0
InChI
InChI=1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3
InChIKey
KKQDXWHOFSMCSA-UHFFFAOYSA-N
Canonic Smiles
OCCCc1cccc2c1[nH]cc2CN(C)C
Isomeric Smiles
c1c(c2cccc(c2[nH]1)CCCO)CN(C)C
Calculated Properties
JChem
Acid pKa
15.778709
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.3553047
LogD (pH = 7.4)
0.055034373
Log P
1.9792846
Molar Refractivity
71.8591
Polarizability
28.704897
Polar Surface Area
39.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.07
LOG S
-2.42
Solubility (Water)
8.79e-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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