Molecule

ID:92805

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BClNO₄
Molecular Mass
283.5158
Exact Mass
283.07826605
Charge
0
InChI
InChI=1S/C12H15BClNO4/c1-11(2)12(3,4)19-13(18-11)8-5-6-9(14)10(7-8)15(16)17/h5-7H,1-4H3
InChIKey
VEIRGLFECZUCTI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Cl)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1C(C(OB1c1cc(c(cc1)Cl)[N+](=O)[O-])(C)C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.372
LogD (pH = 7.4)
4.372
Log P
4.372
Molar Refractivity
66.8384
Polarizability
27.823063
Polar Surface Area
61.6
Rotatable Bonds
2
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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