ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7671783

Chemical ID:

7671783

Name [?]:

None

SMILES [?]:

CCc1nnc(n1N=Cc2cc(cs2)Br)S

InChi [?]:

InChI=1/C9H9BrN4S2/c1-2-8-12-13-9(15)14(8)11-4-7-3-6(10)5-16-7/h3-5H,2H2,1H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,2,11,9,13,12,10,3,6,15,8,4,5,7,16,14/rA:16nCCCNNCNNCCCCCSBrS/rB:s1;s2;d3;s4;d5;s3s6;s7;w8;s9;d10;s11;d12;s10s13;s12;s6;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₉BrN₄S₂
All Atoms:	25
Heavy Atoms:	16
Chiral Atoms:	None

ZAP Information [?]

Total:	9.22403
Area:	450.778
Solvation:	-2.04541
Coulombic:	-12.1436

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.59
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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