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Chemical ID: 6208251
Chemical ID:
6208251
Name [?]:
3-benzyl-8-(p-tolylmethylene)-7-thia-1,2,5-triazabicyclo[4.3.0]nona-2,5-diene-4,9-dione
SMILES [?]:
Cc1ccc(cc1)C=c2c(=O)n3c(s2)nc(=O)c(n3)Cc4ccccc4
InChi [?]:
InChI=1/C20H15N3O2S/c1-13-7-9-15(10-8-13)12-17-19(25)23-20(26-17)21-18(24)16(22-23)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,22,26,3,7,4,6,20,8,2,21,5,18,9,16,10,13,15,19,12,17,11,14/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCCCCCCONCSNCOCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;s9s13;d13;s15;d16;s16;s12d18;s18;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15N3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.077 |
Area: | 551.551 |
Solvation: | -2.71178 |
Coulombic: | -35.6139 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 361.418 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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