Molecule
ID:70245
General Information
Molecular Formula
C₅H₁₁NO₂
Molecular Mass
117.14634
Exact Mass
117.0789786
Charge
0
InChI
InChI=1S/C5H11NO2/c7-3-5-4-8-2-1-6-5/h5-7H,1-4H2/t5-/m1/s1
InChIKey
UCDFBOLUCCNTDQ-RXMQYKEDSA-N
Canonic Smiles
OC[C@@H]1COCCN1
Isomeric Smiles
C(O)[C@H]1NCCOC1
Calculated Properties
JChem
Acid pKa
15.046062
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.4420893
LogD (pH = 7.4)
-1.7112976
Log P
-1.0417138
Molar Refractivity
29.7304
Polarizability
12.073888
Polar Surface Area
41.49
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
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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