Molecule

ID:4281

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₂BN₃O₅
Molecular Mass
441.32828
Exact Mass
441.24350154
Charge
0
InChI
InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
InChIKey
MQMHIOPMTAJOHV-RTWAWAEBSA-N
Canonic Smiles
CC(C[C@@H](B(O)O)NC(=O)[C@@H](Cc1cccc2c1cccc2)NC(=O)N1CCOCC1)C
Isomeric Smiles
O=C(N[C@H](B(O)O)CC(C)C)[C@H](NC(=O)N1CCOCC1)Cc1cccc2ccccc12
Calculated Properties
JChem
Acid pKa
13.766504
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
2.906
LogD (pH = 7.4)
2.906
Log P
2.906
Molar Refractivity
117.3839
Polarizability
48.50648
Polar Surface Area
111.13
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.89
LOG S
-4.15
Solubility (Water)
3.13e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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