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Chemical ID: 6840123
Chemical ID:
6840123
Name [?]:
3-(1H-indol-3-yl)-2-(4,5,6,7-tetrachloro-1,3-dioxo-isoindolin-2-yl)-propanoate
SMILES [?]:
c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])N3C(=O)c4c(c(c(c(c4Cl)Cl)Cl)Cl)C3=O
InChi [?]:
InChI=1/C19H10Cl4N2O4/c20-13-11-12(14(21)16(23)15(13)22)18(27)25(17(11)26)10(19(28)29)5-7-6-24-9-4-2-1-3-8(7)9/h1-4,6,10,24H,5H2,(H,28,29)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,10,8,7,5,4,11,18,19,23,20,22,21,16,28,12,24,27,25,26,9,15,17,29,13,14/E:(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(26,27)(28,29)/rA:29cCCCCCCCCNCCCOO-NCOCCCCCCClClClClCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;s10;s11;d12;s12;s11;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s22;s21;s20;s15s19;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H9Cl4N2O4- |
All Atoms: | 38 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -30.1024 |
Area: | 576.141 |
Solvation: | -44.5059 |
Coulombic: | -36.3646 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 471.097 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.57 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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