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Chemical ID: 4887843
Chemical ID:
4887843
Name [?]:
4-(3,4-dimethoxyphenyl)-7-(p-tolyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene
SMILES [?]:
Cc1ccc(cc1)c2nnc3n2N=C(CS3)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C19H18N4O2S/c1-12-4-6-13(7-5-12)18-20-21-19-23(18)22-15(11-26-19)14-8-9-16(24-2)17(10-14)25-3/h4-10H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,24,3,7,4,6,18,19,22,15,2,5,17,14,20,21,8,11,9,10,13,12,25,23,16/E:(4,5)(6,7)/rA:26nCCCCCCCCNNCNNCCSCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;d13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.5708 |
Area: | 547.727 |
Solvation: | -5.12238 |
Coulombic: | -26.9403 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.02 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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