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Chemical ID: 6883336
Chemical ID:
6883336
Name [?]:
N-(3,4-dichlorophenyl)-2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C21H15Cl2N3O2S/c1-12-2-4-13(5-3-12)15-10-29-20-19(15)21(28)26(11-24-20)9-18(27)25-14-6-7-16(22)17(23)8-14/h2-8,10-11H,9H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,23,24,27,18,9,16,2,5,22,8,25,26,19,12,11,13,29,28,17,21,15,20,14,10/E:(2,3)(4,5)/rA:29nCCCCCCCCCSCCCONCNCCONCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15Cl2N3O2S |
All Atoms: | 44 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1 |
Area: | 635.069 |
Solvation: | -3.77674 |
Coulombic: | -43.6754 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 444.334 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.47 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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