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Chemical ID: 7214677
Chemical ID:
7214677
Name [?]:
None
SMILES [?]:
c1cc(c(cc1F)Cl)OCc2ccc(o2)c3nc4c5c6c(sc5ncn4n3)CCC6
InChi [?]:
InChI=1/C21H14ClFN4O2S/c22-14-8-11(23)4-6-15(14)28-9-12-5-7-16(29-12)19-25-20-18-13-2-1-3-17(13)30-21(18)24-10-27(20)26-19/h4-8,10H,1-3,9H2
InChi Info:
AuxInfo=1/0/N:29,30,28,1,12,2,13,5,10,25,6,11,20,4,3,14,21,19,16,18,23,8,7,24,17,27,26,9,15,22/rA:30nCCCCCCFClOCCCCCOCNCCCCSCNCNNCCC/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;s19;d20;s21;d19s22;s23;d24;s18s25;d16s26;s21;s28;s20s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14ClFN4O2S |
All Atoms: | 44 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1004 |
Area: | 638.516 |
Solvation: | -4.86249 |
Coulombic: | -37.2101 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 440.879 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.5 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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