ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4705692

Chemical ID:

4705692

Name [?]:

None

SMILES [?]:

c1ccc(cc1)n2cc3c(n2)Nc4ccccc4O3

InChi [?]:

InChI=1/C15H11N3O/c1-2-6-11(7-3-1)18-10-14-15(17-18)16-12-8-4-5-9-13(12)19-14/h1-10H,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,15,16,3,5,14,17,8,4,13,18,9,10,12,11,7,19/E:(2,3)(6,7)/rA:19nCCCCCCNCCCNNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;s12;s13;d14;s15;d16;d13s17;s9s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁N₃O
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.55963
Area:	422.062
Solvation:	-1.99193
Coulombic:	-27.9919

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	249.267
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.86
LogP (Chemaxon):	3.33

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

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Chemical Mix	Source	External ID	Descriptor	Value