Molecule

ID:123748

General Information
Structure
Molecular Formula
C₈H₁₅NO₃
Molecular Mass
173.2096
Exact Mass
173.10519335
Charge
0
InChI
InChI=1S/C8H15NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h1-7H2,(H,10,11)
InChIKey
PNHMBKXVXNJADT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCN1CCOCC1
Isomeric Smiles
N1(CCCC(=O)O)CCOCC1
Calculated Properties
JChem
Acid pKa
4.1352086
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.6846883
LogD (pH = 7.4)
-2.8103812
Log P
-2.6788318
Molar Refractivity
44.6016
Polarizability
17.513292
Polar Surface Area
49.77
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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References
Bioactivity
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