Molecule

ID:31299

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₂
Molecular Mass
195.25818
Exact Mass
195.12592879
Charge
0
InChI
InChI=1S/C11H17NO2/c1-2-9-3-5-11(6-4-9)14-8-10(13)7-12/h3-6,10,13H,2,7-8,12H2,1H3
InChIKey
NTWCZHYXSNPMKQ-UHFFFAOYSA-N
Canonic Smiles
NCC(COc1ccc(cc1)CC)O
Isomeric Smiles
O(c1ccc(cc1)CC)CC(O)CN
Calculated Properties
JChem
Acid pKa
14.095948
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.621215
LogD (pH = 7.4)
-0.5466245
Log P
1.3462459
Molar Refractivity
56.0757
Polarizability
22.279333
Polar Surface Area
55.48
Rotatable Bonds
5
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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