Molecule

ID:12787

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c13-10-8-9(12(15)16)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,13H2,(H,15,16)
InChIKey
DFGNBCGBUAHIPC-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1N1CCCCC1)C(=O)O
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)N)N1CCCCC1
Calculated Properties
JChem
Acid pKa
5.412962
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3924861
LogD (pH = 7.4)
-0.2380387
Log P
1.7603128
Molar Refractivity
64.5852
Polarizability
23.417255
Polar Surface Area
66.56
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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