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Chemical ID: 5182146
Chemical ID:
5182146
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C2=Cc3cccn3-c4ccccc4S2(=O)=O
InChi [?]:
InChI=1/C18H13NO2S/c20-22(21)17-11-5-4-10-16(17)19-12-6-9-15(19)13-18(22)14-7-2-1-3-8-14/h1-13H
InChi Info:
AuxInfo=1/0/N:1,2,6,16,17,11,3,5,10,15,18,12,8,4,9,14,19,7,13,21,22,20/E:(2,3)(7,8)(20,21)/CRV:22.6/rA:22nCCCCCCCCCCCCNCCCCCCSOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s7s19;d20;d20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13NO2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.01607 |
Area: | 459.647 |
Solvation: | -2.47511 |
Coulombic: | -12.2662 |
Bond Count [?]
All: | 25 |
Single: | 14 |
Double: | 11 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 307.367 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.78 |
LogP (Chemaxon): | 2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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