Molecule

ID:103752

General Information
Structure
Molecular Formula
C₂₁H₃₅N₇O₆
Molecular Mass
481.5459
Exact Mass
481.26488188
Charge
0
InChI
InChI=1S/C21H35N7O6/c1-5-11(4)17(28-19(31)16(23)10(2)3)20(32)26-13(6-12-8-24-9-25-12)18(30)27-14(21(33)34)7-15(22)29/h8-11,13-14,16-17H,5-7,23H2,1-4H3,(H2,22,29)(H,24,25)(H,26,32)(H,27,30)(H,28,31)(H,33,34)
InChIKey
LVPCJMUBOHOZHE-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)N)Cc1c[nH]cn1)NC(=O)C(C(C)C)N)C
Isomeric Smiles
CCC(C)C(NC(=O)C(N)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1265423
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-4.8543925
LogD (pH = 7.4)
-4.143499
Log P
-4.1749067
Molar Refractivity
119.8353
Polarizability
47.339138
Polar Surface Area
222.39
Rotatable Bonds
14
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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