Molecule

ID:101655

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅BN₂O₃
Molecular Mass
316.203
Exact Mass
316.19582307
Charge
0
InChI
InChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)14-7-5-13(6-8-14)15(21)20-11-9-19-10-12-20/h5-8,19H,9-12H2,1-4H3
InChIKey
OBWNKFAHYIGNHE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCNCC1
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)N2CCNCC2)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.18309665
LogD (pH = 7.4)
1.9239063
Log P
2.4844
Molar Refractivity
85.3403
Polarizability
34.993683
Polar Surface Area
50.8
Rotatable Bonds
2
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
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References
Bioactivity
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