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Chemical ID: 7040214
Chemical ID:
7040214
Name [?]:
[4-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 4-nitrobenzoate
SMILES [?]:
c1cc(ccc1C=CC(=O)c2ccc(cc2)Br)OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H14BrNO5/c23-18-8-4-16(5-9-18)21(25)14-3-15-1-12-20(13-2-15)29-22(26)17-6-10-19(11-7-17)24(27)28/h1-14H
InChi Info:
AuxInfo=1/0/N:1,5,7,12,16,22,26,13,15,23,25,2,4,8,6,11,21,14,24,3,9,19,17,27,10,20,28,29,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(27,28)/CRV:24.5/rA:29nCCCCCCCCCOCCCCCCBrOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14BrNO5 |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.69105 |
Area: | 652.682 |
Solvation: | -8.62599 |
Coulombic: | -41.992 |
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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