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Chemical ID: 4806476
Chemical ID:
4806476
Name [?]:
[2-[(3-nitrophenyl)methylene]-3-oxo-benzofuran-6-yl] 4-chlorobenzoate
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H12ClNO6/c23-15-6-4-14(5-7-15)22(26)29-17-8-9-18-19(12-17)30-20(21(18)25)11-13-2-1-3-16(10-13)24(27)28/h1-12H
InChi Info:
AuxInfo=1/0/N:1,2,6,25,29,26,28,16,15,4,10,18,3,24,27,5,17,14,19,11,12,22,30,7,13,23,8,9,21,20/E:(4,5)(6,7)(27,28)/CRV:24.5/rA:30nCCCCCCN+OO-CCCOCCCCCCOOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H12ClNO6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.81404 |
Area: | 637.803 |
Solvation: | -8.13103 |
Coulombic: | -50.7291 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.787 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 5.52 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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