Molecule

ID:39508

General Information
Structure
Molecular Formula
C₂₂H₃₆N₄O₇S
Molecular Mass
500.60884
Exact Mass
500.23047051
Charge
0
InChI
InChI=1S/C22H36N4O7S/c1-13-12-17(32-8)14(2)15(3)18(13)34(30,31)25-20(23)24-11-9-10-16(19(27)28)26(7)21(29)33-22(4,5)6/h12,16H,9-11H2,1-8H3,(H,27,28)(H3,23,24,25)/t16-/m0/s1
InChIKey
CCQFOFXVPZPGDN-INIZCTEOSA-N
Canonic Smiles
COc1cc(C)c(c(c1C)C)S(=O)(=O)NC(=N)NCCC[C@H](N(C(=O)OC(C)(C)C)C)C(=O)O
Isomeric Smiles
c1(c(c(cc(c1C)OC)C)S(=O)(=O)NC(=N)NCCC[C@H](N(C)C(=O)OC(C)(C)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.483141
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
1.3455259
LogD (pH = 7.4)
-0.0438345
Log P
1.5832328
Molar Refractivity
138.4734
Polarizability
49.927116
Polar Surface Area
158.12
Rotatable Bonds
10
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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