Chemical ID: 7040214

c1cc(ccc1C=CC(=O)c2ccc(cc2)Br)OC(=O)c3ccc(cc3)[N+](=O)[O-]
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

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Descriptor Annotations

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