Molecule

ID:111603

General Information
Structure
MolImage
Molecular Formula
C₅₄H₆₂CaN₄O₁₄S₄
Molecular Mass
1159.42648
Exact Mass
1158.27712766
Charge
0
InChI
InChI=1S/2C27H32N2O7S2.Ca/c2*1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h2*9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;;+2/p-2
InChIKey
RTMBGDBBDQKNNZ-UHFFFAOYSA-L
Canonic Smiles
CC[N+](=C1C=C/C(=C(\c2cc(O)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])/c2ccc(cc2)N(CC)CC)/C=C1)CC.CC[N+](=C1C=C/C(=C(\c2cc(O)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])/c2ccc(cc2)N(CC)CC)/C=C1)CC.[Ca+2]
Isomeric Smiles
[Ca+2].CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1cc(O)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1cc(O)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.6119459
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
2.0365336
LogD (pH = 7.4)
1.1391705
Log P
2.3966973
Molar Refractivity
171.5522
Polarizability
57.915283
Polar Surface Area
140.88
Rotatable Bonds
18
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
References
Bioactivity
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