Chemical ID: 7040213

c1cc(cc(c1)OC(=O)c2ccc(cc2)[N+](=O)[O-])C=CC(=O)c3ccc(cc3)Br
Chemical ID:
7040213
Name [?]:
[3-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 4-nitrobenzoate
SMILES [?]:
c1cc(cc(c1)OC(=O)c2ccc(cc2)[N+](=O)[O-])C=CC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H14BrNO5/c23-18-9-5-16(6-10-18)21(25)13-4-15-2-1-3-20(14-15)29-22(26)17-7-11-19(12-8-17)24(27)28/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,19,24,28,11,15,25,27,12,14,20,4,3,23,10,26,13,5,21,8,29,16,22,9,17,18,7/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:24.5/rA:29nCCCCCCOCOCCCCCCN+OO-CCCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;d16;s16;s3;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:7.76454
Area:655.873
Solvation:-8.63228
Coulombic:-42.0314
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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