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Chemical ID: 7040218
Chemical ID:
7040218
Name [?]:
[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=CC(=O)c2ccc(cc2)OC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H14BrNO5/c23-18-9-5-17(6-10-18)22(26)29-20-11-7-16(8-12-20)21(25)13-4-15-2-1-3-19(14-15)24(27)28/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,10,24,28,15,19,25,27,16,18,11,4,3,14,23,26,5,17,12,21,29,7,13,22,8,9,20/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:24.5/rA:29nCCCCCCN+OO-CCCOCCCCCCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;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: | 7.97526 |
Area: | 654.965 |
Solvation: | -8.39887 |
Coulombic: | -42.7451 |
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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