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Chemical ID: 5187372
Chemical ID:
5187372
Name [?]:
2-[7-(4-ethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(2-methoxyphenyl)-acetamide
SMILES [?]:
CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccccc4OC
InChi [?]:
InChI=1/C23H21N3O4S/c1-3-30-16-10-8-15(9-11-16)17-13-31-22-21(17)23(28)26(14-24-22)12-20(27)25-18-6-4-5-7-19(18)29-2/h4-11,13-14H,3,12H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,31,2,26,27,25,28,6,8,5,9,20,11,18,7,4,10,24,29,21,14,13,15,19,23,17,22,16,30,3,12/E:(8,9)(10,11)/rA:31nCCOCCCCCCCCSCCCONCNCCONCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2789 |
Area: | 651.911 |
Solvation: | -6.01883 |
Coulombic: | -57.6546 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 435.497 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.04 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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