Molecule

ID:69565

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₃
Molecular Mass
185.2203
Exact Mass
185.10519335
Charge
0
InChI
InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m1/s1
InChIKey
QXGSPAGZWRTTOT-ZCFIWIBFSA-N
Canonic Smiles
O=C([C@H]1CCC(=O)N1)OC(C)(C)C
Isomeric Smiles
C(=O)([C@@H]1NC(=O)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.31689
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.3101834
LogD (pH = 7.4)
0.31013742
Log P
0.310184
Molar Refractivity
46.6625
Polarizability
18.603695
Polar Surface Area
55.4
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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