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Chemical ID: 4570218
Chemical ID:
4570218
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)NC(C)C(=O)Oc2ccc3c(c2)oc(=O)c4c3CCC4
InChi [?]:
InChI=1/C22H21NO6S/c1-13-6-9-16(10-7-13)30(26,27)23-14(2)21(24)28-15-8-11-18-17-4-3-5-19(17)22(25)29-20(18)12-15/h6-12,14,23H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,29,28,30,3,7,18,4,6,19,22,2,12,17,5,27,20,26,21,14,24,11,15,25,9,10,16,23,8/E:(6,7)(9,10)(26,27)/CRV:30.6/rA:30cCCCCCCCSOONCCCOOCCCCCCOCOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s23;d24;s24;s20d26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO6S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8003 |
Area: | 633.21 |
Solvation: | -4.03 |
Coulombic: | -50.325 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 427.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.37 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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