Molecule

ID:1222

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₄N₆O₅S₂
Molecular Mass
480.56106
Exact Mass
480.1249599
Charge
0
InChI
InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1
InChIKey
HVFLCNVBZFFHBT-ZKDACBOMSA-N
Canonic Smiles
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[N+]1(C)CCCC1
Isomeric Smiles
S1[C@H]2N(C(=C(C[N+]3(CCCC3)C)C1)C(=O)[O-])C(=O)[C@H]2NC(=O)/C(=N\OC)/c1nc(sc1)N
Calculated Properties
JChem
LogD (pH = 7.4)
-3.45
LogD (pH = 5.5)
-3.45
Log P
-4.22
Rotatable Bonds
7
H Donor
2
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
2.82
Polar Surface Area
150.04
Polarizability
47.47
Molar Refractivity
141.98
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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