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Chemical ID: 5223662

Chemical ID:

5223662

Name [?]:

8-methyl-3-phenoxy-7-oxa-2,4,6-triazabicyclo[4.3.0]nona-1,3,8-trien-5-one

SMILES [?]:

Cc1cc2nc(nc(=O)n2o1)Oc3ccccc3

InChi [?]:

InChI=1/C12H9N3O3/c1-8-7-10-13-11(14-12(16)15(10)18-8)17-9-5-3-2-4-6-9/h2-7H,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,18,3,2,13,4,6,8,5,7,10,9,12,11/E:(3,4)(5,6)/rA:18nCCCCNCNCONOOCCCCCC/rB:s1;d2;s3;d4;s5;d6;s7;d8;s4s8;s2s10;s6;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₉N₃O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.5899
Area:	407.202
Solvation:	-2.59014
Coulombic:	-40.9485

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	243.218
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	0.72
LogP (Chemaxon):	2.83

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value