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Chemical ID: 3967565
Chemical ID:
3967565
Name [?]:
2-[3,4-bis(4-methoxyphenyl)isoxazol-5-yl]acetic acid
SMILES [?]:
COc1ccc(cc1)c2c(onc2c3ccc(cc3)OC)CC(=O)O
InChi [?]:
InChI=1/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,21,5,7,15,19,4,8,16,18,22,6,14,3,17,10,23,9,13,12,24,25,2,20,11/E:(3,4)(5,6)(7,8)(9,10)(21,22)/rA:25nCOCCCCCCCCONCCCCCCCOCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;s14;d15;s16;d17;d14s18;s17;s20;s10;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17NO5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.51814 |
Area: | 538.931 |
Solvation: | -5.95514 |
Coulombic: | -44.24 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 339.342 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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