ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7712236

Chemical ID:

7712236

Name [?]:

None

SMILES [?]:

Cc1c(c(=O)n2ccccc2n1)NC(=O)c3ccccc3

InChi [?]:

InChI=1/C16H13N3O2/c1-11-14(18-15(20)12-7-3-2-4-8-12)16(21)19-10-6-5-9-13(19)17-11/h2-10H,1H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,19,18,20,9,8,17,21,10,7,2,16,11,3,14,4,12,13,6,15,5/E:(3,4)(7,8)/rA:21nCCCCONCCCCCNNCOCCCCCC/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;s6s10;s2d11;s3;s13;d14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃N₃O₂
All Atoms:	34
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	8.36181
Area:	459.381
Solvation:	-3.12273
Coulombic:	-44.0462

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.86
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