Molecule

ID:40283

General Information
Structure
Molecular Formula
C₈H₁₃NO₄
Molecular Mass
187.19312
Exact Mass
187.0844579
Charge
0
InChI
InChI=1S/C8H13NO4/c1-13-8(12)9-4-2-6(3-5-9)7(10)11/h6H,2-5H2,1H3,(H,10,11)
InChIKey
FDQGMCHKKYRKCB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)N1CCC(CC1)C(=O)O
Isomeric Smiles
N1(C(=O)OC)CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.2312293
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1797098
LogD (pH = 7.4)
-2.9025006
Log P
0.109465584
Molar Refractivity
44.2648
Polarizability
17.295618
Polar Surface Area
66.84
Rotatable Bonds
2
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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