Molecule

ID:5300

General Information
Structure
Molecular Formula
C₂₂H₃₅BN₄O₅
Molecular Mass
446.3481
Exact Mass
446.27005064
Charge
0
InChI
InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1
InChIKey
AILSWIBFGYYZTK-AABGKKOBSA-N
Canonic Smiles
NCCCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C
Isomeric Smiles
B([C@H](CCCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C)(O)O
Calculated Properties
JChem
Acid pKa
12.509011
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-2.7393572
LogD (pH = 7.4)
-2.0337963
Log P
0.6827
Molar Refractivity
116.6152
Polarizability
47.463417
Polar Surface Area
144.99
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.93
LOG S
-3.33
Solubility (Water)
2.11e-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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