Molecule

ID:4207

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₁BN₄O₁₀
Molecular Mass
580.43554
Exact Mass
580.29157393
Charge
0
InChI
InChI=1S/C26H41BN4O10/c1-17(27(38)39)29-22(33)19(12-8-9-15-28-24(36)40-16-18-10-6-5-7-11-18)30-21(32)14-13-20(23(34)35)31-25(37)41-26(2,3)4/h5-7,10-11,17,19-20,38-39H,8-9,12-16H2,1-4H3,(H,28,36)(H,29,33)(H,30,32)(H,31,37)(H,34,35)/t17-,19+,20+/m1/s1
InChIKey
OTTYWVUOPWENAJ-HOJAQTOUSA-N
Canonic Smiles
OB([C@H](NC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)CCCCNC(=O)OCc1ccccc1)C)O
Isomeric Smiles
C[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)B(O)O
Calculated Properties
JChem
Acid pKa
3.7243729
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-0.086591385
LogD (pH = 7.4)
-1.6864777
Log P
1.6909
Molar Refractivity
141.6057
Polarizability
57.297955
Polar Surface Area
212.62
Rotatable Bonds
19
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.17
LOG S
-4.39
Solubility (Water)
2.37e-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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