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Chemical ID: 7249983
Chemical ID:
7249983
Name [?]:
2-(5-phenyltetrazol-2-yl)-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene
SMILES [?]:
c1ccc(cc1)c2nnn(n2)c3c4ccsc4ncn3
InChi [?]:
InChI=1/C13H8N6S/c1-2-4-9(5-3-1)11-16-18-19(17-11)12-10-6-7-20-13(10)15-8-14-12/h1-8H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,14,15,19,4,13,7,12,17,20,18,8,11,9,10,16/E:(2,3)(4,5)/rA:20nCCCCCCCNNNNCCCCSCNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;s13;d14;s15;d13s16;s17;d18;d12s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8N6S |
All Atoms: | 28 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.86673 |
Area: | 456.295 |
Solvation: | -1.54065 |
Coulombic: | -19.8854 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 280.309 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.08 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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