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Chemical ID: 4876309
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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