Molecule

ID:63709

General Information
Structure
Molecular Formula
C₆H₁₀ClNO₃
Molecular Mass
179.6015
Exact Mass
179.03492087
Charge
0
InChI
InChI=1S/C6H9NO3.ClH/c8-4-1-2-7-5(3-4)6(9)10;/h5,7H,1-3H2,(H,9,10);1H/t5-;/m0./s1
InChIKey
OFWXKKQPXHHGRH-JEDNCBNOSA-N
Canonic Smiles
O=C1CCN[C@@H](C1)C(=O)O.Cl
Isomeric Smiles
Cl.[C@@H]1(C(=O)O)CC(=O)CCN1
Calculated Properties
JChem
Acid pKa
1.5694635
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.984518
LogD (pH = 7.4)
-3.044111
Log P
-2.9840443
Molar Refractivity
32.9987
Polarizability
13.26398
Polar Surface Area
66.4
Rotatable Bonds
1
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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