Molecule

ID:70909

General Information
Structure
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-/m0/s1
InChIKey
BVAUMRCGVHUWOZ-ZETCQYMHSA-N
Canonic Smiles
C[C@@H](C(=O)O)NC1CCCCC1
Isomeric Smiles
C(=O)([C@@H](NC1CCCCC1)C)O
Calculated Properties
JChem
Acid pKa
2.2979217
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8184829
LogD (pH = 7.4)
-0.8184045
Log P
-0.81832033
Molar Refractivity
46.2861
Polarizability
18.621471
Polar Surface Area
49.33
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
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Molecule Details
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References
Bioactivity
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