Molecule

ID:106550

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅N₃O₅
Molecular Mass
423.4617
Exact Mass
423.17942092
Charge
0
InChI
InChI=1S/C23H25N3O5/c1-31-21-12-16(11-15-4-2-3-5-18(15)21)25-23(30)20(26-22(29)19(24)13-27)10-14-6-8-17(28)9-7-14/h2-9,11-12,19-20,27-28H,10,13,24H2,1H3,(H,25,30)(H,26,29)/t19-,20-/m0/s1
InChIKey
IDWIBBRJRMJAIU-PMACEKPBSA-N
Canonic Smiles
OC[C@@H](C(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)Cc1ccc(cc1)O)N
Isomeric Smiles
COc1cc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CO)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
9.507754
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-0.55235744
LogD (pH = 7.4)
1.0728402
Log P
1.3242977
Molar Refractivity
117.129
Polarizability
46.14544
Polar Surface Area
133.91
Rotatable Bonds
8
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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