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Chemical ID: 4898118
Chemical ID:
4898118
Name [?]:
[2-[(2-fluorophenyl)methylene]-3-oxo-benzofuran-6-yl] benzo[1,3]dioxole-5-carboxylate
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc5c(c4)OCO5)F
InChi [?]:
InChI=1/C23H13FO6/c24-17-4-2-1-3-13(17)9-21-22(25)16-7-6-15(11-19(16)30-21)29-23(26)14-5-8-18-20(10-14)28-12-27-18/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,22,13,12,23,7,26,15,28,5,21,14,11,4,24,16,25,8,9,19,30,10,20,29,27,18,17/rA:30nCCCCCCCCCOCCCCCCOOCOCCCCCCOCOF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s14;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s27;s24s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H13FO6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89697 |
Area: | 596.205 |
Solvation: | -5.00815 |
Coulombic: | -57.6826 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 404.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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