Molecule

ID:44915

General Information
Structure
Molecular Formula
C₂₁H₃₃BN₂O₅
Molecular Mass
404.30812
Exact Mass
404.24825257
Charge
0
InChI
InChI=1S/C21H33BN2O5/c1-19(2,3)27-18(25)24-12-10-15(13-24)14-26-17-16(9-8-11-23-17)22-28-20(4,5)21(6,7)29-22/h8-9,11,15H,10,12-14H2,1-7H3
InChIKey
YDXOOIAHGJQCCR-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(C1)COc1ncccc1B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
Isomeric Smiles
c1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)OCC1CN(CC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.8451028
LogD (pH = 7.4)
3.8451989
Log P
3.8452
Molar Refractivity
105.6026
Polarizability
43.387848
Polar Surface Area
70.12
Rotatable Bonds
6
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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