ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7663049

Chemical ID:

7663049

Name [?]:

None

SMILES [?]:

CC(C)CNc1c(nc(o1)c2ccco2)C#N

InChi [?]:

InChI=1/C12H13N3O2/c1-8(2)7-14-11-9(6-13)15-12(17-11)10-4-3-5-16-10/h3-5,8,14H,7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,13,12,14,16,4,2,7,11,6,9,17,5,8,15,10/E:(1,2)/rA:17nCCCCNCCNCOCCCCOCN/rB:s1;s2;s2;s4;s5;d6;s7;d8;s6s9;s9;d11;s12;d13;s11s14;s7;t16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃N₃O₂
All Atoms:	30
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	8.69165
Area:	446.677
Solvation:	-2.47528
Coulombic:	-39.2402

Bond Count [?]

All:	18
Single:	13
Double:	4
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.2
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