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Chemical ID: 6820581

CC1=C(C(n2c(nc(n2)c3cccs3)N1)c4cccnc4)C(=O)Nc5ccc[nH+]c5

Chemical ID:

6820581

Name [?]:

4-methyl-N-(1H-pyridin-5-yl)-2-(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)Nc5ccc[nH+]c5

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)/p+1

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:30cCCCCNCNCNCCCCSNCCCCNCCONCCCCN+C/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:	C₂₁H₁₈N₇OS+
All Atoms:	48
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.7374
Area:	610.878
Solvation:	-37.0093
Coulombic:	-40.0241

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:	1.64
LogP (Chemaxon):	1.37

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value