ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7729448

Chemical ID:

7729448

Name [?]:

None

SMILES [?]:

Cc1cccc(c1)n2c3c(c(=O)n(cn3)CC#C)nn2

InChi [?]:

InChI=1/C14H11N5O/c1-3-7-18-9-15-13-12(14(18)20)16-17-19(13)11-6-4-5-10(2)8-11/h1,4-6,8-9H,7H2,2H3

InChi Info:

AuxInfo=1/0/N:18,1,17,4,3,5,16,7,14,2,6,10,9,11,15,19,20,13,8,12/rA:20nCCCCCCCNCCCONCNCCCNN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;s11;s13;s9d14;s13;s16;t17;s10;s8d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁N₅O
All Atoms:	31
Heavy Atoms:	20
Chiral Atoms:	None

ZAP Information [?]

Total:	8.99425
Area:	456.916
Solvation:	-2.42865
Coulombic:	-30.5377

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:	1.17
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