Chemical ID: 7249983

c1ccc(cc1)c2nnn(n2)c3c4ccsc4ncn3
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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