Molecule

ID:106396

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₆O₄
Molecular Mass
428.48482
Exact Mass
428.21720341
Charge
0
InChI
InChI=1S/C21H28N6O4/c1-12-10-18(28)31-17-11-13(6-7-14(12)17)26-20(30)16(5-3-9-25-21(22)23)27-19(29)15-4-2-8-24-15/h6-7,10-11,15-16,24H,2-5,8-9H2,1H3,(H,26,30)(H,27,29)(H4,22,23,25)/t15-,16-/m0/s1
InChIKey
YZJVBUAIFJVLAS-HOTGVXAUSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@@H]1CCCN1
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1NCCC1)c2
Calculated Properties
JChem
Acid pKa
12.334111
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-5.5843477
LogD (pH = 7.4)
-4.4643116
Log P
-0.36937645
Molar Refractivity
126.8374
Polarizability
44.04882
Polar Surface Area
158.43
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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