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Chemical ID: 4878034
Chemical ID:
4878034
Name [?]:
4-benzo[1,3]dioxol-5-yl-7-(4-ethoxyphenyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene
SMILES [?]:
CCOc1ccc(cc1)c2nnc3n2N=C(CS3)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C19H16N4O3S/c1-2-24-14-6-3-12(4-7-14)18-20-21-19-23(18)22-15(10-27-19)13-5-8-16-17(9-13)26-11-25-16/h3-9H,2,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,8,20,5,9,21,24,17,26,7,19,4,16,22,23,10,13,11,12,15,14,3,27,25,18/E:(3,4)(6,7)/rA:27nCCOCCCCCCCNNCNNCCSCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s14;d15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;s23;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N4O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.85635 |
Area: | 573.541 |
Solvation: | -4.48218 |
Coulombic: | -35.9198 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 380.422 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.12 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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