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Chemical ID: 5663069
Chemical ID:
5663069
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CNC(=O)CN2c3cccc4c3c(ccc4)S2(=O)=O
InChi [?]:
InChI=1/C20H18N2O3S/c1-14-8-10-15(11-9-14)12-21-19(23)13-22-17-6-2-4-16-5-3-7-18(20(16)17)26(22,24)25/h2-11H,12-13H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,16,22,17,23,15,21,3,7,4,6,8,12,2,5,18,14,20,10,19,9,13,11,25,26,24/E:(8,9)(10,11)(24,25)/CRV:26.6/rA:26cCCCCCCCCNCOCNCCCCCCCCCCSOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;s21;s18d22;s13s20;d24;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.198 |
Area: | 559.932 |
Solvation: | -3.80027 |
Coulombic: | -29.5693 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.84 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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