Molecule

ID:133655

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₉N₇O₆
Molecular Mass
451.47686
Exact Mass
451.21793168
Charge
0
InChI
InChI=1S/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)
InChIKey
FJPHHBGPPJXISY-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)Cc1ccc(cc1)O
Isomeric Smiles
c1cc(ccc1CC(C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)CN)O
Calculated Properties
JChem
Acid pKa
3.404484
H Acceptors
10
H Donor
9
LogD (pH = 5.5)
-6.7920666
LogD (pH = 7.4)
-5.1043096
Log P
-4.6760073
Molar Refractivity
123.4274
Polarizability
43.718727
Polar Surface Area
232.75
Rotatable Bonds
13
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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