Molecule

ID:58208

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₂
Molecular Mass
194.23036
Exact Mass
194.1055277
Charge
0
InChI
InChI=1S/C10H14N2O2/c1-7(2)12-6-9(8(3)11-12)4-5-10(13)14/h4-7H,1-3H3,(H,13,14)/b5-4+
InChIKey
BSHLNFSUVYQZOZ-SNAWJCMRSA-N
Canonic Smiles
CC(n1cc(c(n1)C)/C=C/C(=O)O)C
Isomeric Smiles
n1(cc(c(n1)C)/C=C/C(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
4.2540474
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.17783533
LogD (pH = 7.4)
-1.5436083
Log P
1.2878652
Molar Refractivity
65.7222
Polarizability
20.224451
Polar Surface Area
55.12
Rotatable Bonds
3
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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