Molecule

ID:45807

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₃
Molecular Mass
199.24688
Exact Mass
199.12084341
Charge
0
InChI
InChI=1S/C10H17NO3/c1-7(2)6-9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKey
VBVLZADPBRUAGF-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)N1CCCC1C(=O)O)C
Isomeric Smiles
N1(C(=O)CC(C)C)C(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.160144
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4115615
LogD (pH = 7.4)
-2.1152575
Log P
0.9449245
Molar Refractivity
51.4067
Polarizability
20.189966
Polar Surface Area
57.61
Rotatable Bonds
3
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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