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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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