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Chemical ID: 7461265
Chemical ID:
7461265
Name [?]:
[2-[(2-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl] 4-nitrobenzoate
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)N(=O)=O)Cl
InChi [?]:
InChI=1/C22H12ClNO6/c23-18-4-2-1-3-14(18)11-20-21(25)17-10-9-16(12-19(17)30-20)29-22(26)13-5-7-15(8-6-13)24(27)28/h1-12H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,22,26,23,25,13,12,7,15,21,5,24,14,11,4,16,8,9,19,30,27,10,20,28,29,18,17/E:(5,6)(7,8)(27,28)/CRV:24.5/rA:30nCCCCCCCCCOCCCCCCOOCOCCCCCCNOOCl/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;s24;d27;d27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H12ClNO6 |
All Atoms: | 42 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.55352 |
Area: | 642.514 |
Solvation: | -8.50933 |
Coulombic: | -50.151 |
Bond Count [?]
All: | 33 |
Single: | 19 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.787 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 5.65 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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