Molecule

ID:75197

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO
Molecular Mass
125.16834
Exact Mass
125.08406398
Charge
0
InChI
InChI=1S/C7H11NO/c1-3-6-5(2)4-8-7(6)9/h3-4H2,1-2H3,(H,8,9)
InChIKey
YCTNTSVMJWIYTQ-UHFFFAOYSA-N
Canonic Smiles
CCC1=C(C)CNC1=O
Isomeric Smiles
O=C1C(=C(CN1)C)CC
Calculated Properties
JChem
Acid pKa
14.037819
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.6576015
LogD (pH = 7.4)
0.65760195
Log P
0.6576021
Molar Refractivity
36.4373
Polarizability
13.860147
Polar Surface Area
29.1
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
References
Bioactivity
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