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Chemical ID: 7066678
Chemical ID:
7066678
Name [?]:
3-[2-(4-chlorophenyl)vinyl]-7-[(2,6-dichlorophenyl)methylene]-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one
SMILES [?]:
c1cc(c(c(c1)Cl)C=c2c(=O)n3c(s2)nc(n3)C=Cc4ccc(cc4)Cl)Cl
InChi [?]:
InChI=1/C19H10Cl3N3OS/c20-12-7-4-11(5-8-12)6-9-17-23-19-25(24-17)18(26)16(27-19)10-13-14(21)2-1-3-15(13)22/h1-10H
InChi Info:
AuxInfo=1/0/N:1,2,6,21,25,19,22,24,18,8,20,23,4,3,5,9,16,10,13,26,27,7,15,17,12,11,14/E:(2,3)(4,5)(7,8)(14,15)(21,22)/rA:27nCCCCCCClCCCONCSNCNCCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s4;w8;s9;d10;s10;s12;s9s13;d13;s15;s12d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H10Cl3N3OS |
All Atoms: | 37 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4508 |
Area: | 622.861 |
Solvation: | -2.12069 |
Coulombic: | -27.2554 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 434.726 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.99 |
LogP (Chemaxon): | 7.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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