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Chemical ID: 5667108
Chemical ID:
5667108
Name [?]:
None
SMILES [?]:
Cc1cccc(c1NC(=O)CN2c3cccc4c3c(ccc4)S2(=O)=O)C(C)C
InChi [?]:
InChI=1/C22H22N2O3S/c1-14(2)17-10-4-7-15(3)22(17)23-20(25)13-24-18-11-5-8-16-9-6-12-19(21(16)18)28(24,26)27/h4-12,14H,13H2,1-3H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:27,28,1,4,15,21,3,16,22,5,14,20,11,26,2,17,6,13,19,9,18,7,8,12,10,24,25,23/E:(1,2)(26,27)/CRV:28.6/rA:28cCCCCCCCNCOCNCCCCCCCCCCSOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s12s19;d23;d23;s6;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.217 |
Area: | 568.339 |
Solvation: | -3.99147 |
Coulombic: | -28.7041 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 394.488 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.68 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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