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Chemical ID: 7040213
Chemical ID:
7040213
Name [?]:
[3-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 4-nitrobenzoate
SMILES [?]:
c1cc(cc(c1)OC(=O)c2ccc(cc2)[N+](=O)[O-])C=CC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H14BrNO5/c23-18-9-5-16(6-10-18)21(25)13-4-15-2-1-3-20(14-15)29-22(26)17-7-11-19(12-8-17)24(27)28/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,19,24,28,11,15,25,27,12,14,20,4,3,23,10,26,13,5,21,8,29,16,22,9,17,18,7/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:24.5/rA:29nCCCCCCOCOCCCCCCN+OO-CCCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;d16;s16;s3;w19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14BrNO5 |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.76454 |
Area: | 655.873 |
Solvation: | -8.63228 |
Coulombic: | -42.0314 |
Bond Count [?]
All: | 31 |
Single: | 18 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 452.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.92 |
LogP (Chemaxon): | 5.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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