Chemical ID: 7040217

c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2ccc(cc2)C=CC(=O)c3ccc(cc3)Br
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

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Descriptor Annotations

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