ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7729470

Chemical ID:

7729470

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1C)n2c3c(c(=O)n(cn3)CC#N)nn2

InChi [?]:

InChI=1/C14H12N6O/c1-9-3-4-11(7-10(9)2)20-13-12(17-18-20)14(21)19(6-5-15)8-16-13/h3-4,7-8H,6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,3,4,18,17,6,15,2,7,5,11,10,12,19,16,20,21,14,9,13/rA:21nCCCCCCCCNCCCONCNCCNNN/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;s14;s10d15;s14;s17;t18;s11;s9d20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₆O
All Atoms:	33
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	8.80323
Area:	475.1
Solvation:	-3.07428
Coulombic:	-30.0529

Bond Count [?]

All:	23
Single:	15
Double:	7
Rotors:	2
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.83
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