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Chemical ID: 6555133
Chemical ID:
6555133
Name [?]:
[2-(4-chlorophenyl)-2-oxo-ethyl] 8-methyl-6-phenyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylate
SMILES [?]:
Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)OCC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H15ClN2O3S/c1-13-17-11-19(28-20(17)24(23-13)16-5-3-2-4-6-16)21(26)27-12-18(25)14-7-9-15(22)10-8-14/h2-11H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,11,15,23,27,24,26,4,19,2,22,25,10,3,20,5,7,16,28,9,8,21,17,18,6/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCSCNNCCCCCCCOOCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d3s6;s7;d2s8;s8;s10;d11;s12;d13;d10s14;s5;d16;s16;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15ClN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6494 |
Area: | 638.882 |
Solvation: | -4.32265 |
Coulombic: | -34.5314 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.874 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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