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Chemical ID: 6816680
Chemical ID:
6816680
Name [?]:
4-methyl-2-[4-(5-methylbenzothiazol-2-yl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
Cc1ccc2c(c1)nc(s2)c3ccc(cc3)N4C(=O)C5CC=CC(C5C4=O)C
InChi [?]:
InChI=1/C23H20N2O2S/c1-13-6-11-19-18(12-13)24-21(28-19)15-7-9-16(10-8-15)25-22(26)17-5-3-4-14(2)20(17)23(25)27/h3-4,6-12,14,17,20H,5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,22,23,21,3,12,16,13,15,4,7,2,24,11,14,20,6,5,25,9,18,26,8,17,19,27,10/E:(7,8)(9,10)/rA:28cCCCCCCCNCSCCCCCCNCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;s21;d22;s23;s20s24;s17s25;d26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O2S |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.8416 |
Area: | 575.904 |
Solvation: | -2.55596 |
Coulombic: | -33.0105 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 388.483 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.99 |
LogP (Chemaxon): | 5.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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