Chemical ID: 4878034

CCOc1ccc(cc1)c2nnc3n2N=C(CS3)c4ccc5c(c4)OCO5
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

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Descriptor Annotations

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