Molecule

ID:2158

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₃
Molecular Mass
185.2203
Exact Mass
185.10519335
Charge
0
InChI
InChI=1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3
InChIKey
ASBDXHCMVYVJQQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)N1CCCCC1
Isomeric Smiles
C1CCCCN1C(=O)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9630594
LogD (pH = 7.4)
0.9630594
Log P
0.9630594
Molar Refractivity
47.7139
Polarizability
18.603695
Polar Surface Area
46.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.01
LOG S
-0.78
Solubility (Water)
3.10e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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