ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7725109

Chemical ID:

7725109

Name [?]:

None

SMILES [?]:

c1ccc(cc1)CSc2ccc3nnc(n3n2)c4cccnc4

InChi [?]:

InChI=1/C17H13N5S/c1-2-5-13(6-3-1)12-23-16-9-8-15-19-20-17(22(15)21-16)14-7-4-10-18-11-14/h1-11H,12H2

InChi Info:

AuxInfo=1/0/N:1,2,6,20,3,5,19,11,10,21,23,7,4,18,12,9,15,22,13,14,17,16,8/E:(2,3)(5,6)/rA:23nCCCCCCCSCCCCNNCNNCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;s13;d14;s12s15;d9s16;s15;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃N₅S
All Atoms:	36
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	10.5985
Area:	512.822
Solvation:	-2.22205
Coulombic:	-18.2829

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.05
LogP (Chemaxon):	None

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

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

Chemical Mix	Source	External ID	Descriptor	Value