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Chemical ID: 4887967
Chemical ID:
4887967
Name [?]:
3-(4-ethoxyphenyl)-9-(p-tolyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene
SMILES [?]:
CCOc1ccc(cc1)C2=Nn3c(nnc3SC2)c4ccc(cc4)C
InChi [?]:
InChI=1/C19H18N4OS/c1-3-24-16-10-8-14(9-11-16)17-12-25-19-21-20-18(23(19)22-17)15-6-4-13(2)5-7-15/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,21,23,20,24,6,8,5,9,18,22,7,19,4,10,13,16,14,15,11,12,3,17/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCOCCCCCCCNNCNNCSCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;d13;s14;s12d15;s16;s10s17;s13;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0513 |
Area: | 554.745 |
Solvation: | -2.81734 |
Coulombic: | -21.196 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.8 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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