Molecule

ID:130311

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3
InChIKey
SPCIYGNTAMCTRO-UHFFFAOYSA-N
Canonic Smiles
CN(CCc1c[nH]c2c1c(O)ccc2)C
Isomeric Smiles
Oc1cccc2c1c(c[nH]2)CCN(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.22
LogD (pH = 5.5)
-1.41
Log P
1.04
Rotatable Bonds
3
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.89
Polar Surface Area
39.26
Polarizability
23.22
Molar Refractivity
62.42
LOG S
-1.60
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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