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Chemical ID: 5812519

Chemical ID:

5812519

Name [?]:

3-(4-methoxyphenyl)-5-methyl-6-oxa-3-azabicyclo[5.4.0]undeca-8,10,12-trien-4-one

SMILES [?]:

CC1C(=O)N(Cc2ccccc2O1)c3ccc(cc3)OC

InChi [?]:

InChI=1/C17H17NO3/c1-12-17(19)18(14-7-9-15(20-2)10-8-14)11-13-5-3-4-6-16(13)21-12/h3-10,12H,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,9,10,8,11,15,19,16,18,6,2,7,14,17,12,3,5,4,20,13/E:(7,8)(9,10)/rA:21cCCCONCCCCCCCOCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s2s12;s5;s14;d15;s16;d17;d14s18;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇NO₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	7.61953
Area:	459.655
Solvation:	-3.87185
Coulombic:	-33.6753

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	283.322
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.95
LogP (Chemaxon):	2.66

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