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Chemical ID: 6837328
Chemical ID:
6837328
Name [?]:
4-methyl-N-(1H-pyridin-5-yl)-8-(3-pyridyl)-2-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide
SMILES [?]:
CC1=C(C(n2c(nc(n2)c3cccnc3)N1)c4cccs4)C(=O)Nc5ccc[nH+]c5
InChi [?]:
InChI=1/C21H17N7OS/c1-13-17(20(29)25-15-6-3-9-23-12-15)18(16-7-4-10-30-16)28-21(24-13)26-19(27-28)14-5-2-8-22-11-14/h2-12,18H,1H3,(H,25,29)(H,24,26,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,12,27,19,11,26,18,13,28,20,15,30,2,10,25,17,3,4,8,22,6,14,29,16,24,7,9,5,23,21/rA:30cCCCCNCNCNCCCCNCNCCCCSCONCCCCN+C/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s2s6;s4;d17;s18;d19;s17s20;s3;d22;s22;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N7OS+ |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.1931 |
Area: | 597.153 |
Solvation: | -37.1219 |
Coulombic: | -39.5286 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.48 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.68 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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