Molecule

ID:131381

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇N₅O₆
Molecular Mass
457.47968
Exact Mass
457.19613361
Charge
0
InChI
InChI=1S/C20H23N5O4.C2H4O2/c1-29-18-8-13(6-12-4-2-3-5-15(12)18)24-20(28)17(10-26)25-19(27)16(21)7-14-9-22-11-23-14;1-2(3)4/h2-6,8-9,11,16-17,26H,7,10,21H2,1H3,(H,22,23)(H,24,28)(H,25,27);1H3,(H,3,4)/t16-,17-;/m0./s1
InChIKey
APZWSSHDMOSDHZ-QJHJCNPRSA-N
Canonic Smiles
CC(=O)O.OC[C@@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)NC(=O)[C@H](Cc1c[nH]cn1)N
Isomeric Smiles
CC(=O)O.COc1cc(cc2c1cccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)N
Calculated Properties
JChem
Acid pKa
11.760743
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-2.7504706
LogD (pH = 7.4)
-0.722333
Log P
-0.32835314
Molar Refractivity
107.5251
Polarizability
42.362053
Polar Surface Area
142.36
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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