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Chemical ID: 4884041
Chemical ID:
4884041
Name [?]:
7-(3-isopropoxyphenyl)-4-(2-naphthyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene
SMILES [?]:
CC(C)Oc1cccc(c1)c2nnc3n2N=C(CS3)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C23H20N4OS/c1-15(2)28-20-9-5-8-19(13-20)22-24-25-23-27(22)26-21(14-29-23)18-11-10-16-6-3-4-7-17(16)12-18/h3-13,15H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,25,26,7,24,27,8,6,22,21,29,10,18,2,23,28,20,9,5,17,11,14,12,13,16,15,4,19/E:(1,2)/rA:29nCCCOCCCCCCCNNCNNCCSCCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s9;d11;s12;d13;s11s14;s15;d16;s17;s14s18;s17;s20;d21;s22;s23;d24;s25;d26;d23s27;d20s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4823 |
Area: | 612.278 |
Solvation: | -2.82465 |
Coulombic: | -22.3964 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 400.497 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.09 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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