ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7659983

Chemical ID:

7659983

Name [?]:

None

SMILES [?]:

c1cc(c(cc1O)O)c2[nH]c3c(n2)cc(cn3)Cl

InChi [?]:

InChI=1/C12H8ClN3O2/c13-6-3-9-12(14-5-6)16-11(15-9)8-2-1-7(17)4-10(8)18/h1-5,17-18H,(H,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,14,5,16,15,6,3,12,4,9,11,18,17,13,10,7,8/rA:18nCCCCCCOOCNCCNCCCNCl/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;s11;d9s12;d12;s14;d15;d11s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₈ClN₃O₂
All Atoms:	26
Heavy Atoms:	18
Chiral Atoms:	None

ZAP Information [?]

Total:	7.24298
Area:	427.413
Solvation:	-3.44235
Coulombic:	-53.9363

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	1
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.56
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

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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