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Chemical ID: 5563376
Chemical ID:
5563376
Name [?]:
None
SMILES [?]:
CCOc1cc(cc(c1OCC(=O)OC)Cl)C=c2c(=O)n3c4ccccc4nc3s2
InChi [?]:
InChI=1/C21H17ClN2O5S/c1-3-28-16-9-12(8-13(22)19(16)29-11-18(25)27-2)10-17-20(26)24-15-7-5-4-6-14(15)23-21(24)30-17/h4-10H,3,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,25,24,26,23,7,5,17,11,6,8,27,22,4,18,12,9,19,29,16,28,21,13,20,14,3,10,30/rA:30nCCOCCCCCCOCCOOCClCCCONCCCCCCNCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s8;s6;w17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s21d28;s18s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17ClN2O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3415 |
Area: | 648.98 |
Solvation: | -5.88301 |
Coulombic: | -58.0245 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 444.889 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.09 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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