Molecule

ID:321

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂N₆O₇S₂
Molecular Mass
546.57608
Exact Mass
546.09913907
Charge
0
InChI
InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1
InChIKey
ORFOPKXBNMVMKC-DWVKKRMSSA-N
Canonic Smiles
O=C1[C@@H](NC(=O)/C(=N\OC(C(=O)O)(C)C)/c2csc(n2)N)[C@@H]2N1C(=C(CS2)C[n+]1ccccc1)C(=O)[O-]
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=N\OC(C)(C)C(=O)O)/c2nc(sc2)N)C(=C(C1)C[n+]1ccccc1)C(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-6.94
LogD (pH = 5.5)
-5.50
Log P
-4.16
Rotatable Bonds
9
H Donor
3
H Acceptors
10
Lipinski's Rule of Five
false
Acid pKa
2.42
Polar Surface Area
191.22
Polarizability
51.82
Molar Refractivity
143.88
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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