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Chemical ID: 4875020
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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