Molecule

ID:106546

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃N₃O₃
Molecular Mass
377.43632
Exact Mass
377.17394161
Charge
0
InChI
InChI=1S/C22H23N3O3/c1-28-20-13-17(12-16-9-5-6-10-18(16)20)24-22(27)19(25-21(26)14-23)11-15-7-3-2-4-8-15/h2-10,12-13,19H,11,14,23H2,1H3,(H,24,27)(H,25,26)/t19-/m0/s1
InChIKey
GJVRHCRRRKUAQU-IBGZPJMESA-N
Canonic Smiles
NCC(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)Cc1ccccc1
Isomeric Smiles
COc1c2ccccc2cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CN)c1
Calculated Properties
JChem
Acid pKa
12.358278
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.022278287
LogD (pH = 7.4)
1.6659878
Log P
2.238439
Molar Refractivity
109.1105
Polarizability
43.098877
Polar Surface Area
93.45
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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