Molecule
ID:127895
General Information
Molecular Formula
C₆H₉NO₂
Molecular Mass
127.14116
Exact Mass
127.06332853
Charge
0
InChI
InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
InChIKey
KRVDMABBKYMBHG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=CCNCC1
Isomeric Smiles
O=C(O)C1=CCNCC1
Calculated Properties
JChem
Acid pKa
4.3438463
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.608818
LogD (pH = 7.4)
-2.5859718
Log P
-2.5858214
Molar Refractivity
33.7972
Polarizability
12.87252
Polar Surface Area
49.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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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
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Bioactivity
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