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Chemical ID: 7040217
Chemical ID:
7040217
Name [?]:
[4-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 3-nitrobenzoate
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2ccc(cc2)C=CC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H14BrNO5/c23-18-9-7-16(8-10-18)21(25)13-6-15-4-11-20(12-5-15)29-22(26)17-2-1-3-19(14-17)24(27)28/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,15,17,19,24,28,25,27,14,18,20,4,16,23,3,26,5,13,21,10,29,7,22,11,8,9,12/E:(4,5)(7,8)(9,10)(11,12)(27,28)/CRV:24.5/rA:29nCCCCCCN+OO-COOCCCCCCCCCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;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: | 7.8982 |
Area: | 656.026 |
Solvation: | -8.50246 |
Coulombic: | -41.7263 |
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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