Chemical ID: 4876309

CCOc1ccc(cc1)c2nnc3n2N=C(CS3)c4ccc5ccccc5c4
Chemical ID:
4876309
Name [?]:
7-(4-ethoxyphenyl)-4-(2-naphthyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene
SMILES [?]:
CCOc1ccc(cc1)c2nnc3n2N=C(CS3)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C22H18N4OS/c1-2-27-19-11-9-16(10-12-19)21-23-24-22-26(21)25-20(14-28-22)18-8-7-15-5-3-4-6-17(15)13-18/h3-13H,2,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,24,25,23,26,21,20,6,8,5,9,28,17,22,7,27,19,4,16,10,13,11,12,15,14,3,18/E:(9,10)(11,12)/rA:28nCCOCCCCCCCNNCNNCCSCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s14;d15;s16;s13s17;s16;s19;d20;s21;s22;d23;s24;d25;d22s26;d19s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H18N4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.7524
Area:592.111
Solvation:-3.05034
Coulombic:-22.0102
Bond Count [?]
All:32
Single:21
Double:11
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:386.471
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.63
LogP (Chemaxon):4.42

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