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Chemical ID: 7041811
Chemical ID:
7041811
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)I)c5nccs5
InChi [?]:
InChI=1/C20H11IN2O3S/c21-12-7-5-11(6-8-12)16-15-17(24)13-3-1-2-4-14(13)26-18(15)19(25)23(16)20-22-9-10-27-20/h1-10,16H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,17,21,18,20,25,26,16,19,5,4,9,15,7,10,12,23,22,24,14,8,13,11,27/E:(5,6)(7,8)/rA:27cCCCCCCCOCCOCONCCCCCCCICNCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s10;s10;d12;s12;s9s14;s15;s16;d17;s18;d19;d16s20;s19;s14;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H11IN2O3S |
All Atoms: | 38 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.908 |
Area: | 573.818 |
Solvation: | -3.43745 |
Coulombic: | -40.9147 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 486.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.63 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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