Chemical ID: 4887843

Cc1ccc(cc1)c2nnc3n2N=C(CS3)c4ccc(c(c4)OC)OC
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

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Descriptor Annotations

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