Molecule

ID:76387

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃
Molecular Mass
197.231
Exact Mass
197.10519335
Charge
0
InChI
InChI=1S/C10H15NO3/c1-13-8-3-7(10(12)6-11)4-9(5-8)14-2/h3-5,10,12H,6,11H2,1-2H3
InChIKey
UOBUBYADHSKKDW-UHFFFAOYSA-N
Canonic Smiles
NCC(c1cc(OC)cc(c1)OC)O
Isomeric Smiles
NCC(c1cc(cc(c1)OC)OC)O
Calculated Properties
JChem
Acid pKa
14.012466
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.7726986
LogD (pH = 7.4)
-1.5224503
Log P
0.15333678
Molar Refractivity
53.4203
Polarizability
21.18963
Polar Surface Area
64.71
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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