Molecule

ID:69438

General Information
Structure
Molecular Formula
C₈H₁₃NO₄
Molecular Mass
187.19312
Exact Mass
187.0844579
Charge
0
InChI
InChI=1S/C8H13NO4/c1-8(2,3)13-7(11)9-5-4-12-6(5)10/h5H,4H2,1-3H3,(H,9,11)/t5-/m1/s1
InChIKey
HRJDEHQWXAPGBG-RXMQYKEDSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H]1COC1=O
Isomeric Smiles
C1(=O)[C@H](NC(=O)OC(C)(C)C)CO1
Calculated Properties
JChem
Acid pKa
13.022061
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5309472
LogD (pH = 7.4)
0.5309463
Log P
0.5309472
Molar Refractivity
43.4218
Polarizability
17.529295
Polar Surface Area
64.63
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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