Molecule

ID:75624

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂BN₃O₅
Molecular Mass
429.31758
Exact Mass
429.24350154
Charge
0
InChI
InChI=1S/C22H32BN3O5/c1-21(2)22(3,4)31-23(30-21)17-8-10-19(11-9-17)27-14-12-26-15-18(24-25-26)16-29-20-7-5-6-13-28-20/h8-11,15,20H,5-7,12-14,16H2,1-4H3
InChIKey
USXCUHBUPFYBBL-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCn1nnc(c1)COC1CCCCO1
Isomeric Smiles
n1nc(cn1CCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)COC1OCCCC1
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
3.744399
LogD (pH = 7.4)
3.7444
Log P
3.7444
Molar Refractivity
122.6041
Polarizability
45.525394
Polar Surface Area
76.86
Rotatable Bonds
8
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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