ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7729429

Chemical ID:

7729429

Name [?]:

None

SMILES [?]:

c1cc(ccc1n2c3c(c(=O)n(cn3)CC#N)nn2)Cl

InChi [?]:

InChI=1/C12H7ClN6O/c13-8-1-3-9(4-2-8)19-11-10(16-17-19)12(20)18(6-5-14)7-15-11/h1-4,7H,6H2

InChi Info:

AuxInfo=1/0/N:2,4,1,5,16,15,13,3,6,9,8,10,20,17,14,18,19,12,7,11/E:(1,2)(3,4)/rA:20nCCCCCCNCCCONCNCCNNNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s10;s12;s8d13;s12;s15;t16;s9;s7d18;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₇ClN₆O
All Atoms:	27
Heavy Atoms:	20
Chiral Atoms:	None

ZAP Information [?]

Total:	8.60655
Area:	468.069
Solvation:	-3.09516
Coulombic:	-30.406

Bond Count [?]

All:	22
Single:	14
Double:	7
Rotors:	2
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.58
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