Molecule

ID:30069

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₂
Molecular Mass
195.25818
Exact Mass
195.12592879
Charge
0
InChI
InChI=1S/C11H17NO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6,12H2,(H,13,14)
InChIKey
ZBPOKYGSYKBAAW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CC3CC(C1)CC(C2)(C3)N
Isomeric Smiles
C12(C(=O)O)CC3(CC(C2)CC(C1)C3)N
Calculated Properties
JChem
Acid pKa
4.286757
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3261813
LogD (pH = 7.4)
-1.3053433
Log P
-1.3057295
Molar Refractivity
51.7279
Polarizability
20.85204
Polar Surface Area
63.32
Rotatable Bonds
1
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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