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Chemical ID: 4803721
Chemical ID:
4803721
Name [?]:
None
SMILES [?]:
CN1C(c2c(=O)c3cc(ccc3oc2C1=O)F)c4cc(c(c(c4)OC)OC)OC
InChi [?]:
InChI=1/C21H18FNO6/c1-23-17(10-7-14(26-2)19(28-4)15(8-10)27-3)16-18(24)12-9-11(22)5-6-13(12)29-20(16)21(23)25/h5-9,17H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,29,27,10,11,23,19,8,18,9,7,12,22,20,4,3,5,21,14,15,17,2,6,16,24,28,26,13/E:(2,3)(7,8)(14,15)(26,27)/rA:29cCNCCCOCCCCCCOCCOFCCCCCCOCOCOC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;d4s13;s2s14;d15;s9;s3;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s20;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18FNO6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.63216 |
Area: | 568.389 |
Solvation: | -8.57757 |
Coulombic: | -57.6951 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 399.369 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.92 |
LogP (Chemaxon): | 2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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