ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7679980

Chemical ID:

7679980

Name [?]:

None

SMILES [?]:

Cn1ccc(n1)c2nnc(o2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C13H12N4O2/c1-17-8-7-11(16-17)13-15-14-12(19-13)9-3-5-10(18-2)6-4-9/h3-8H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,13,17,14,16,4,3,12,15,5,10,7,9,8,6,2,18,11/E:(3,4)(5,6)/rA:19nCNCCCNCNNCOCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s5;d7;s8;d9;s7s10;s10;s12;d13;s14;d15;d12s16;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂N₄O₂
All Atoms:	31
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	7.77101
Area:	450.858
Solvation:	-3.50043
Coulombic:	-26.4811

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.25
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