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Chemical ID: 6204071
Chemical ID:
6204071
Name [?]:
3-methyl-4-[(5-phenyl-2-furyl)methylene]isoxazol-5-one
SMILES [?]:
CC1=NOC(=O)C1=Cc2ccc(o2)c3ccccc3
InChi [?]:
InChI=1/C15H11NO3/c1-10-13(15(17)19-16-10)9-12-7-8-14(18-12)11-5-3-2-4-6-11/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,19,10,11,8,2,14,9,7,12,5,3,6,13,4/E:(3,4)(5,6)/rA:19nCCNOCOCCCCCCOCCCCCC/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.18567 |
Area: | 427.273 |
Solvation: | -2.49616 |
Coulombic: | -24.407 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 253.253 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.11 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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