Molecule

ID:50502

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₂
Molecular Mass
141.16774
Exact Mass
141.0789786
Charge
0
InChI
InChI=1S/C7H11NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2,(H,9,10)
InChIKey
BMVVXSIHLQYXJJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NC2CC1CC2
Isomeric Smiles
C1(NC2CC1CC2)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9004853
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1729324
LogD (pH = 7.4)
-2.172894
Log P
-2.1728644
Molar Refractivity
35.0755
Polarizability
14.237042
Polar Surface Area
49.33
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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