Molecule

ID:65523

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BClNO₄
Molecular Mass
297.54238
Exact Mass
297.09391611
Charge
0
InChI
InChI=1S/C13H17BClNO4/c1-12(2)13(3,4)20-14(19-12)9-8(15)7-16-11-10(9)17-5-6-18-11/h7H,5-6H2,1-4H3
InChIKey
HVXSDRKCIIFZRG-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc2c(c1B1OC(C(O1)(C)C)(C)C)OCCO2
Isomeric Smiles
c1(cnc2c(c1B1OC(C(O1)(C)C)(C)C)OCCO2)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.1218998
LogD (pH = 7.4)
3.1219
Log P
3.1219
Molar Refractivity
69.6319
Polarizability
29.37275
Polar Surface Area
49.81
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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