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Chemical ID: 6169189
Chemical ID:
6169189
Name [?]:
None
SMILES [?]:
COc1ccccc1NS(=O)(=O)c2ccc3c(c2)C4C=CCC4C(N3)c5ccc(cc5)C(=O)O
InChi [?]:
InChI=1/C26H24N2O5S/c1-33-24-8-3-2-7-23(24)28-34(31,32)18-13-14-22-21(15-18)19-5-4-6-20(19)25(27-22)16-9-11-17(12-10-16)26(29)30/h2-5,7-15,19-20,25,27-28H,6H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,6,5,21,20,22,7,4,27,31,28,30,14,15,18,26,29,13,19,23,17,16,8,3,24,32,25,9,33,34,11,12,2,10/E:(9,10)(11,12)(29,30)(31,32)/CRV:34.6/rA:34cCOCCCCCCNSOOCCCCCCCCCCCCNCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s17;s19;d20;s21;s19s22;s23;s16s24;s24;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O5S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.5838 |
Area: | 676.103 |
Solvation: | -4.3188 |
Coulombic: | -62.0773 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 476.545 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.53 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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