Molecule

ID:44875

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁BClNO₄
Molecular Mass
313.58484
Exact Mass
313.12521624
Charge
0
InChI
InChI=1S/C14H21BClNO4/c1-13(2)14(3,4)21-15(20-13)9-7-8-17-11(16)10(9)12(18-5)19-6/h7-8,12H,1-6H3
InChIKey
QYVUCDAMZFZENI-UHFFFAOYSA-N
Canonic Smiles
COC(c1c(Cl)nccc1B1OC(C(O1)(C)C)(C)C)OC
Isomeric Smiles
c1cnc(c(c1B1OC(C(O1)(C)C)(C)C)C(OC)OC)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.393
LogD (pH = 7.4)
3.393
Log P
3.393
Molar Refractivity
76.7705
Polarizability
31.979948
Polar Surface Area
49.81
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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