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Chemical ID: 5321269

Chemical ID:

5321269

Name [?]:

4,9-diamino-3-cyano-N-(o-tolyl)-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide

SMILES [?]:

Cc1ccccc1NC(=O)c2c(c3cc(c(nc3s2)N)C#N)N

InChi [?]:

InChI=1/C16H13N5OS/c1-8-4-2-3-5-11(8)20-15(22)13-12(18)10-6-9(7-17)14(19)21-16(10)23-13/h2-6H,18H2,1H3,(H2,19,21)(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,4,5,3,6,14,21,2,15,13,7,12,11,16,9,18,22,23,20,8,17,10,19/rA:23nCCCCCCCNCOCCCCCCNCSNCNN/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;s15;t21;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃N₅OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3546
Area:	515.968
Solvation:	-2.54462
Coulombic:	-63.6345

Bond Count [?]

All:	25
Single:	16
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	323.374
H-Bond Donors:	5
H-Bond Acceptors:	5
XLogP:	2.42
LogP (Chemaxon):	2.43

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value