Molecule

ID:5299

General Information
Structure
Molecular Formula
C₂₁H₃₃BN₄O₅
Molecular Mass
432.32152
Exact Mass
432.25440058
Charge
0
InChI
InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1
InChIKey
UCQIHCRMWNRFNP-QYZOEREBSA-N
Canonic Smiles
NCCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C
Isomeric Smiles
B([C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C)(O)O
Calculated Properties
JChem
Acid pKa
12.506765
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.1356564
LogD (pH = 7.4)
-2.4300835
Log P
0.2864
Molar Refractivity
112.0142
Polarizability
45.626976
Polar Surface Area
144.99
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.63
LOG S
-2.98
Solubility (Water)
4.53e-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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