Molecule

ID:6001

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₂
Molecular Mass
270.32632
Exact Mass
270.13682783
Charge
0
InChI
InChI=1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)
InChIKey
QUAGUFNCKDDJFZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)N1CCC(CC1)Cc1cnc2c(c1)cccc2
Isomeric Smiles
O=C(N1CCC(CC1)Cc1cc2ccccc2nc1)O
Calculated Properties
JChem
Acid pKa
4.062666
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3622502
LogD (pH = 7.4)
-0.27303082
Log P
1.7905388
Molar Refractivity
76.4217
Polarizability
30.674442
Polar Surface Area
53.43
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.33
LOG S
-3.48
Solubility (Water)
8.86e-02 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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