Molecule

ID:106586

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₁N₇O₅
Molecular Mass
497.54684
Exact Mass
497.23866713
Charge
0
InChI
InChI=1S/C24H31N7O5/c1-36-19-12-15(11-14-5-2-3-6-16(14)19)29-23(35)17(7-4-10-27-24(25)26)31-21(33)13-28-22(34)18-8-9-20(32)30-18/h2-3,5-6,11-12,17-18H,4,7-10,13H2,1H3,(H,28,34)(H,29,35)(H,30,32)(H,31,33)(H4,25,26,27)/t17-,18-/m0/s1
InChIKey
IIOLCHVFXQJFBU-ROUUACIJSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CCC(=O)N2)CCCNC(=N)N)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]2CCC(=O)N2)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
11.027248
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-3.5908647
LogD (pH = 7.4)
-3.5755496
Log P
-1.737753
Molar Refractivity
142.8052
Polarizability
51.42777
Polar Surface Area
187.53
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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