Molecule

ID:78095

General Information
Structure
Molecular Formula
C₁₀H₁₄BClN₂O₂
Molecular Mass
240.49436
Exact Mass
240.08368578
Charge
0
InChI
InChI=1S/C10H14BClN2O2/c1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h5-6H,1-4H3
InChIKey
VLAPDEKXZLRRKV-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cnc(nc1)Cl
Isomeric Smiles
n1c(ncc(c1)B1OC(C(O1)(C)C)(C)C)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.6376
LogD (pH = 7.4)
2.6376
Log P
2.6376
Molar Refractivity
57.876
Polarizability
24.245565
Polar Surface Area
44.24
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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