Molecule

ID:79417

General Information
Structure
Molecular Formula
C₁₃H₁₄ClNO₅
Molecular Mass
299.70696
Exact Mass
299.05605023
Charge
0
InChI
InChI=1S/C13H14ClNO5/c1-13(2,5-14)12(18)20-15-10(16)8-6-3-4-7(19-6)9(8)11(15)17/h3-4,6-9H,5H2,1-2H3
InChIKey
RLUGIZGNCMVOBE-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)ON1C(=O)C2C(C1=O)C1OC2C=C1)(C)C
Isomeric Smiles
N1(C(=O)C2C3C=CC(C2C1=O)O3)OC(=O)C(CCl)(C)C
Calculated Properties
JChem
Acid pKa
12.352089
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1809554
LogD (pH = 7.4)
1.1809506
Log P
1.1809555
Molar Refractivity
68.6039
Polarizability
27.027967
Polar Surface Area
72.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
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