Molecule

ID:129651

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₀N₂O₇S₂
Molecular Mass
606.7091
Exact Mass
606.14944331
Charge
0
InChI
InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)
InChIKey
COIVODZMVVUETJ-UHFFFAOYSA-N
Canonic Smiles
[O-]S(=O)(=O)c1cc(ccc1c1c2cc3CCCN4c3c(c2[o+]c2c1cc1CCCN3c1c2CCC3)CCC4)S(=O)(=O)O
Isomeric Smiles
[O-]S(=O)(=O)c1cc(S(=O)(=O)O)ccc1c1c2cc3c4c(CCCN4CCC3)c2[o+]c2c3CCCN4CCCc(c34)cc12
Calculated Properties
JChem
Acid pKa
-2.542641
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
1.4272039
LogD (pH = 7.4)
1.4254725
Log P
4.0481887
Molar Refractivity
162.3731
Polarizability
65.0186
Polar Surface Area
131.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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