Molecule

ID:44930

General Information
Structure
Molecular Formula
C₂₁H₃₂BClN₂O₅
Molecular Mass
438.75318
Exact Mass
438.20928021
Charge
0
InChI
InChI=1S/C21H32BClN2O5/c1-19(2,3)28-18(26)25-9-8-14(12-25)13-27-15-10-16(17(23)24-11-15)22-29-20(4,5)21(6,7)30-22/h10-11,14H,8-9,12-13H2,1-7H3
InChIKey
AMZFPYJLHWLHGE-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(C1)COc1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl)OC(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl)OCC1CCN(C1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.0352993
LogD (pH = 7.4)
4.0353
Log P
4.0353
Molar Refractivity
111.1552
Polarizability
45.34916
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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