Molecule

ID:5301

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₁BN₄O₅
Molecular Mass
418.29494
Exact Mass
418.23875051
Charge
0
InChI
InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1
InChIKey
YKWKWNKWBGQECF-SQNIBIBYSA-N
Canonic Smiles
NCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C
Isomeric Smiles
B([C@H](CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C)(O)O
Calculated Properties
JChem
Acid pKa
12.503018
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.509926
LogD (pH = 7.4)
-2.5686038
Log P
-0.1099
Molar Refractivity
107.4132
Polarizability
43.791294
Polar Surface Area
144.99
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.23
LOG S
-2.85
Solubility (Water)
5.92e-01 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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