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Chemical ID: 6832284
Chemical ID:
6832284
Name [?]:
4-methylene-2-(3-pyridyl)-8-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3cccs3)N1)c4cccnc4)C(=O)N
InChi [?]:
InChI=1/C16H14N6OS/c1-9-12(14(17)23)13(10-4-2-6-18-8-10)22-16(19-9)20-15(21-22)11-5-3-7-24-11/h2-8,12-13H,1H2,(H2,17,23)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,18,12,17,11,19,13,21,2,16,10,3,4,22,8,6,24,20,15,7,9,5,23,14/rA:24cCCCCNCNCNCCCCSNCCCCNCCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;d10;s11;d12;s10s13;s2s6;s4;s16;d17;s18;d19;d16s20;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N6OS |
All Atoms: | 38 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.51652 |
Area: | 514.986 |
Solvation: | -3.35813 |
Coulombic: | -54.8014 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.388 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.85 |
LogP (Chemaxon): | 0.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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