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Chemical ID: 4404117
Chemical ID:
4404117
Name [?]:
[2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluoro-phenyl] 4-nitrobenzoate
SMILES [?]:
c1ccc(c(c1)C=CC(=O)c2cc(ccc2OC(=O)c3ccc(cc3)[N+](=O)[O-])F)Cl
InChi [?]:
InChI=1/C22H13ClFNO5/c23-19-4-2-1-3-14(19)7-11-20(26)18-13-16(24)8-12-21(18)30-22(27)15-5-9-17(10-6-15)25(28)29/h1-13H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,21,25,7,14,22,24,8,15,12,5,20,13,23,11,4,9,16,18,30,29,26,10,19,27,28,17/E:(5,6)(9,10)(28,29)/CRV:25.5/rA:30nCCCCCCCCCOCCCCCCOCOCCCCCCN+OO-FCl/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13ClFNO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.01359 |
Area: | 607.455 |
Solvation: | -9.17279 |
Coulombic: | -44.5957 |
Bond Count [?]
All: | 32 |
Single: | 19 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 425.793 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.9 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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