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Chemical ID: 4569586
Chemical ID:
4569586
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)NC(C)C(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCC4
InChi [?]:
InChI=1/C23H23NO6S/c1-13-7-9-16(10-8-13)31(27,28)24-15(3)22(25)29-20-12-11-18-17-5-4-6-19(17)23(26)30-21(18)14(20)2/h7-12,15,24H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,13,30,31,29,3,7,4,6,19,18,2,27,12,5,21,20,22,17,26,14,23,11,15,24,9,10,16,25,8/E:(7,8)(9,10)(27,28)/CRV:31.6/rA:31cCCCCCCCSOONCCCOOCCCCCCCOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s12;d14;s14;s16;s17;d18;s19;s20;d21;s22;d23;s23;d20s25;d17s26;s27;s22;s29;s21s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23NO6S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1327 |
Area: | 642.317 |
Solvation: | -3.92526 |
Coulombic: | -50.5457 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 441.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.6 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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