Molecule

ID:69066

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BN₃O₂
Molecular Mass
247.10122
Exact Mass
247.14920723
Charge
0
InChI
InChI=1S/C12H18BN3O2/c1-11(2)12(3,4)18-13(17-11)10-8-15-16(9-10)7-5-6-14/h8-9H,5,7H2,1-4H3
InChIKey
LUKJAULGXVGMSP-UHFFFAOYSA-N
Canonic Smiles
N#CCCn1ncc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
n1(ncc(c1)B1OC(C(O1)(C)C)(C)C)CCC#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7348686
LogD (pH = 7.4)
1.7348996
Log P
1.7349
Molar Refractivity
74.3798
Polarizability
26.191782
Polar Surface Area
60.07
Rotatable Bonds
3
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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