Molecule

ID:6135

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₂
Molecular Mass
194.23036
Exact Mass
194.1055277
Charge
0
InChI
InChI=1S/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3
InChIKey
FJYUGRZKJXCRFF-UHFFFAOYSA-N
Canonic Smiles
O=CN(CCCc1cccc(n1)C)O
Isomeric Smiles
c1(nc(ccc1)CCCN(O)C=O)C
Calculated Properties
JChem
Acid pKa
8.508343
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.18551692
LogD (pH = 7.4)
0.35113338
Log P
0.38682398
Molar Refractivity
52.6161
Polarizability
20.399137
Polar Surface Area
53.43
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.91
LOG S
-1.76
Solubility (Water)
3.35e+00 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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