Molecule

ID:129958

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₂
Molecular Mass
128.16898
Exact Mass
128.08372962
Charge
0
InChI
InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+
InChIKey
NTWSIWWJPQHFTO-AATRIKPKSA-N
Canonic Smiles
C/C(=C\C(=O)O)/CCC
Isomeric Smiles
CCC/C(=C/C(=O)O)/C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.32
LogD (pH = 5.5)
1.43
Log P
2.05
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.99
Polar Surface Area
37.30
Polarizability
14.20
Molar Refractivity
36.45
LOG S
-2.01
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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