Molecule

ID:84795

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BN₂O₂
Molecular Mass
216.04412
Exact Mass
216.10700807
Charge
0
InChI
InChI=1S/C11H13BN2O2/c1-11(2)7-15-12(16-8-11)9-4-3-5-14-10(9)6-13/h3-5H,7-8H2,1-2H3
InChIKey
MQCFLENJXOMTMS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ncccc1B1OCC(CO1)(C)C
Isomeric Smiles
B1(c2cccnc2C#N)OCC(CO1)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9799986
LogD (pH = 7.4)
2.98
Log P
2.98
Molar Refractivity
54.4165
Polarizability
23.100847
Polar Surface Area
55.14
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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