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Chemical ID: 7666970
Chemical ID:
7666970
Name [?]:
None
SMILES [?]:
CCOC(=O)C1=C(OC2=C(C1c3cc(cs3)CN4CCOCC4)C(=O)CCC2)N
InChi [?]:
InChI=1/C21H26N2O5S/c1-2-27-21(25)19-18(17-14(24)4-3-5-15(17)28-20(19)22)16-10-13(12-29-16)11-23-6-8-26-9-7-23/h10,12,18H,2-9,11,22H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,27,26,28,19,23,20,22,13,17,15,14,24,9,12,10,11,6,7,4,29,18,25,5,21,3,8,16/E:(6,7)(8,9)/rA:29cCCOCOCCOCCCCCCCSCNCCOCCCOCCCN/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;d12;s13;d14;s12s15;s14;s17;s18;s19;s20;s21;s18s22;s10;d24;s24;s26;s9s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O5S |
All Atoms: | 55 |
Heavy Atoms: | 29 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.33212 |
Area: | 587.939 |
Solvation: | -5.36635 |
Coulombic: | -62.1159 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 0.71 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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