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Chemical ID: 4299389
Chemical ID:
4299389
Name [?]:
10,10-dioxo-3-(2H-tetrazol-5-yl)thioxanthen-9-one
SMILES [?]:
c1ccc2c(c1)C(=O)c3ccc(cc3S2(=O)=O)c4n[nH]nn4
InChi [?]:
InChI=1/C14H8N4O3S/c19-13-9-3-1-2-4-11(9)22(20,21)12-7-8(5-6-10(12)13)14-15-17-18-16-14/h1-7H,(H,15,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,11,10,13,12,5,9,4,14,7,18,19,22,20,21,8,16,17,15/E:(15,16)(17,18)(20,21)/CRV:22.6/rA:22nCCCCCCCOCCCCCCSOOCNNNN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;d9s13;s4s14;d15;d15;s12;d18;s19;s20;s18d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8N4O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.52195 |
Area: | 463.079 |
Solvation: | -3.05502 |
Coulombic: | -22.2986 |
Bond Count [?]
All: | 25 |
Single: | 14 |
Double: | 11 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 312.304 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.92 |
LogP (Chemaxon): | 1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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