Molecule

ID:42173

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)
InChIKey
XGRSAFKZAGGXJV-UHFFFAOYSA-N
Canonic Smiles
NC(C1CCCCC1)CC(=O)O
Isomeric Smiles
C(C(=O)O)C(C1CCCCC1)N
Calculated Properties
JChem
Acid pKa
4.3285894
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0222975
LogD (pH = 7.4)
-0.99948114
Log P
-0.999781
Molar Refractivity
46.118
Polarizability
18.621471
Polar Surface Area
63.32
Rotatable Bonds
3
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
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References
Bioactivity
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