Molecule

ID:6033

General Information
Structure
Molecular Formula
C₂₃H₂₇BN₄O₄
Molecular Mass
434.29588
Exact Mass
434.21253576
Charge
0
InChI
InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1
InChIKey
UFOIPTZMXQILSG-HKBOAZHASA-N
Canonic Smiles
N#Cc1cccc(c1)C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N
Isomeric Smiles
C(c1cc(ccc1)C#N)[C@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@@H](Cc1ccccc1)N)B(O)O
Calculated Properties
JChem
Acid pKa
12.550306
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.013831476
LogD (pH = 7.4)
1.7168449
Log P
2.194
Molar Refractivity
115.5988
Polarizability
46.609432
Polar Surface Area
139.68
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.26
LOG S
-4.05
Solubility (Water)
3.91e-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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