Chemical ID: 4875020

COc1cc(cc(c1OC)OC)c2nnc3n2N=C(CS3)c4ccc5ccccc5c4
Chemical ID:
4875020
Name [?]:
4-(2-naphthyl)-7-(3,4,5-trimethoxyphenyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene
SMILES [?]:
COc1cc(cc(c1OC)OC)c2nnc3n2N=C(CS3)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C23H20N4O3S/c1-28-19-11-17(12-20(29-2)21(19)30-3)22-24-25-23-27(22)26-18(13-31-23)16-9-8-14-6-4-5-7-15(14)10-16/h4-12H,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,27,28,26,29,24,23,31,4,6,20,25,30,22,5,19,3,7,8,13,16,14,15,18,17,2,11,9,21/E:(1,2)(11,12)(19,20)(28,29)/rA:31nCOCCCCCCOCOCCNNCNNCCSCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s14;d15;s13s16;s17;d18;s19;s16s20;s19;s22;d23;s24;s25;d26;s27;d28;d25s29;d22s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20N4O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:9.07539
Area:608.892
Solvation:-6.14691
Coulombic:-34.8909
Bond Count [?]
All:35
Single:24
Double:11
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:432.496
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.63
LogP (Chemaxon):3.57

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Descriptor Annotations

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