Chemical ID: 6832286

C=C1C(C(n2c(nc(n2)c3cccs3)N1)c4ccc[nH+]c4)C(=O)N
Chemical ID:
6832286
Name [?]:
4-methylene-2-(1H-pyridin-5-yl)-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)c4ccc[nH+]c4)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)/p+1
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:24cCCCCNCNCNCCCCSNCCCCN+CCON/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:C16H15N6OS+
All Atoms:39
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:-20.8823
Area:515.131
Solvation:-33.7606
Coulombic:-42.6377
Bond Count [?]
All:27
Single:18
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:339.396
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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