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Chemical ID: 6886604
Chemical ID:
6886604
Name [?]:
4-[(2,4-dichlorophenyl)methyl]-7-(4-methoxyphenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
COc1ccc(cc1)c2csc3c2c(=O)n(cn3)Cc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C20H14Cl2N2O2S/c1-26-15-6-3-12(4-7-15)16-10-27-19-18(16)20(25)24(11-23-19)9-13-2-5-14(21)8-17(13)22/h2-8,10-11H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,5,7,22,4,8,24,19,10,17,6,20,23,3,9,25,13,12,14,27,26,18,16,15,2,11/E:(3,4)(6,7)/rA:27nCOCCCCCCCCSCCCONCNCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14Cl2N2O2S |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3778 |
Area: | 586.031 |
Solvation: | -3.27297 |
Coulombic: | -31.9194 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 417.309 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.92 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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