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Chemical ID: 6820578
Chemical ID:
6820578
Name [?]:
4-methyl-N,2-bis(3-pyridyl)-8-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide
SMILES [?]:
CC1=C(C(n2c(nc(n2)c3cccs3)N1)c4cccnc4)C(=O)Nc5cccnc5
InChi [?]:
InChI=1/C21H17N7OS/c1-13-17(20(29)25-15-6-3-9-23-12-15)18(14-5-2-8-22-11-14)28-21(24-13)26-19(27-28)16-7-4-10-30-16/h2-12,18H,1H3,(H,25,29)(H,24,26,27)
InChi Info:
AuxInfo=1/1/N:1,18,27,12,17,26,11,19,28,13,21,30,2,16,25,10,3,4,8,22,6,20,29,15,24,7,9,5,23,14/rA:30cCCCCNCNCNCCCCSNCCCCNCCONCCCCNC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;d10;s11;d12;s10s13;s2s6;s4;s16;d17;s18;d19;d16s20;s3;d22;s22;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N7OS |
All Atoms: | 47 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.348 |
Area: | 610.233 |
Solvation: | -3.90781 |
Coulombic: | -54.7902 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.472 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.64 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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