Molecule

ID:32545

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BN₃O₂
Molecular Mass
259.11192
Exact Mass
259.14920723
Charge
0
InChI
InChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)9-6-10-11(15-7-9)17(5)8-16-10/h6-8H,1-5H3
InChIKey
NPIHDNDJLVIFGB-UHFFFAOYSA-N
Canonic Smiles
Cn1cnc2c1ncc(c2)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1(cnc2c(c1)ncn2C)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.463964
LogD (pH = 7.4)
2.4644933
Log P
2.4645
Molar Refractivity
67.316
Polarizability
28.527573
Polar Surface Area
49.17
Rotatable Bonds
1
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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