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Chemical ID: 7008414
Chemical ID:
7008414
Name [?]:
7-[(4-diethylaminophenyl)methylene]-3-(4-pyridyl)-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one
SMILES [?]:
CCN(CC)c1ccc(cc1)C=c2c(=O)n3c(s2)nc(n3)c4ccncc4
InChi [?]:
InChI=1/C20H19N5OS/c1-3-24(4-2)16-7-5-14(6-8-16)13-17-19(26)25-20(27-17)22-18(23-25)15-9-11-21-12-10-15/h5-13H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,8,10,7,11,23,27,24,26,12,9,22,6,13,20,14,17,25,19,21,3,16,15,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:27nCCNCCCCCCCCCCCONCSNCNCCCNCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s16;s13s17;d17;s19;s16d20;s20;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N5OS |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8064 |
Area: | 594.97 |
Solvation: | -3.06781 |
Coulombic: | -34.7239 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 377.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.66 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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