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Chemical ID: 7706221
Chemical ID:
7706221
Name [?]:
None
SMILES [?]:
c1cc(oc1)c2cn3c(n2)sc(n3)c4ccco4
InChi [?]:
InChI=1/C12H7N3O2S/c1-3-9(16-5-1)8-7-15-12(13-8)18-11(14-15)10-4-2-6-17-10/h1-7H
InChi Info:
AuxInfo=1/0/N:1,16,2,15,5,17,7,6,3,14,12,9,10,13,8,4,18,11/rA:18nCCCOCCCNCNSCNCCCCO/rB:s1;d2;s3;d1s4;s3;d6;s7;s8;s6d9;s9;s11;s8d12;s12;d14;s15;d16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H7N3O2S |
All Atoms: | 25 |
Heavy Atoms: | 18 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 7.63969 |
Area: | 434.156 |
Solvation: | -3.2142 |
Coulombic: | -26.7054 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 2 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.66 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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