ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7713989

Chemical ID:

7713989

Name [?]:

None

SMILES [?]:

CC(=O)Nc1ccc2nc(cn2c1)c3ccccc3

InChi [?]:

InChI=1/C15H13N3O/c1-11(19)16-13-7-8-15-17-14(10-18(15)9-13)12-5-3-2-4-6-12/h2-10H,1H3,(H,16,19)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,15,19,6,7,13,11,2,14,5,10,8,4,9,12,3/E:(3,4)(5,6)/rA:19nCCONCCCCNCCNCCCCCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;s9;d10;s8s11;d5s12;s10;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃N₃O
All Atoms:	32
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	8.14
Area:	441.586
Solvation:	-2.89965
Coulombic:	-31.1292

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.52
LogP (Chemaxon):	None

Name Annotations

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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