Molecule

ID:131621

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇NO₃
Molecular Mass
175.22548
Exact Mass
175.12084341
Charge
0
InChI
InChI=1S/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
InChIKey
DFVFTMTWCUHJBL-BQBZGAKWSA-N
Canonic Smiles
CC(C[C@@H]([C@H](CC(=O)O)O)N)C
Isomeric Smiles
CC(C)C[C@@H]([C@H](CC(=O)O)O)N
Calculated Properties
JChem
Acid pKa
4.4851804
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.1653883
LogD (pH = 7.4)
-2.1341422
Log P
-2.1339965
Molar Refractivity
44.7577
Polarizability
18.1569
Polar Surface Area
83.55
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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