Molecule

ID:42003

General Information
Structure
Molecular Formula
C₉H₁₉NO₃
Molecular Mass
189.25206
Exact Mass
189.13649347
Charge
0
InChI
InChI=1S/C9H19NO3/c1-9(2,3)13-8(12)10-6-4-5-7-11/h11H,4-7H2,1-3H3,(H,10,12)
InChIKey
LIYMTLVBAVHPBU-UHFFFAOYSA-N
Canonic Smiles
OCCCCNC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(OC(C)(C)C)NCCCCO
Calculated Properties
JChem
Acid pKa
15.651998
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7538589
LogD (pH = 7.4)
0.7538589
Log P
0.7538589
Molar Refractivity
50.5941
Polarizability
19.85728
Polar Surface Area
58.56
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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