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Chemical ID: 6167094
Chemical ID:
6167094
Name [?]:
4-[(2,5-dimethoxyphenyl)methylene]-3-methyl-isoxazol-5-one
SMILES [?]:
CC1=NOC(=O)C1=Cc2cc(ccc2OC)OC
InChi [?]:
InChI=1/C13H13NO4/c1-8-11(13(15)18-14-8)7-9-6-10(16-2)4-5-12(9)17-3/h4-7H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,16,12,13,10,8,2,9,11,7,14,5,3,6,17,15,4/rA:18nCCNOCOCCCCCCCCOCOC/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;s9;d10;s11;d12;d9s13;s14;s15;s11;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.07016 |
Area: | 416.926 |
Solvation: | -4.35299 |
Coulombic: | -29.5359 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 247.247 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.29 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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