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Chemical ID: 4758106
Chemical ID:
4758106
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-n3c(n[nH]c3=O)CS2
InChi [?]:
InChI=1/C9H7N3OS/c13-9-11-10-8-5-14-7-4-2-1-3-6(7)12(8)9/h1-4H,5H2,(H,11,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,13,5,4,8,11,9,10,7,12,14/rA:14nCCCCCCNCNNCOCS/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s7s10;d11;s8;s4s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7N3OS |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.89002 |
Area: | 338.265 |
Solvation: | -1.56662 |
Coulombic: | -30.0337 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 205.238 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.72 |
LogP (Chemaxon): | 1.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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