Molecule

ID:75720

General Information
Structure
Molecular Formula
C₁₁H₂₀ClNO₄
Molecular Mass
265.7338
Exact Mass
265.10808581
Charge
0
InChI
InChI=1S/C7H16ClN.C4H4O4/c1-3-9(4-2)7-5-6-8;5-3(6)1-2-4(7)8/h3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKey
XIJVXAGTWWKVQF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)O.ClCCCN(CC)CC
Isomeric Smiles
N(CCCCl)(CC)CC.O=C(/C=C/C(=O)O)O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-1.6739221
LogD (pH = 7.4)
-0.20493709
Log P
1.628235
Molar Refractivity
43.694
Polarizability
16.962568
Polar Surface Area
3.24
Rotatable Bonds
7
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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