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Chemical ID: 6667432

Chemical ID:

6667432

Name [?]:

9-ethyl-3-methyl-4-phenyl-7-oxa-3,8-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one

SMILES [?]:

CCc1c2c(cc(n(c2=O)C)c3ccccc3)on1

InChi [?]:

InChI=1/C15H14N2O2/c1-3-11-14-13(19-16-11)9-12(17(2)15(14)18)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,11,2,15,14,16,13,17,6,12,3,7,5,4,9,19,8,10,18/E:(5,6)(7,8)/rA:19nCCCCCCCNCOCCCCCCCON/rB:s1;s2;s3;d4;s5;d6;s7;s4s8;d9;s8;s7;s12;d13;s14;d15;d12s16;s5;d3s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄N₂O₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.44461
Area:	426.1
Solvation:	-2.2079
Coulombic:	-21.477

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	254.284
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.7
LogP (Chemaxon):	2.93

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value