ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7040035

COc1ccc(c(c1)C(=O)C=Cc2ccccc2OC(=O)c3cccc(c3)[N+](=O)[O-])OC

Chemical ID:

7040035

Name [?]:

[2-[3-(2,5-dimethoxyphenyl)-3-oxo-prop-1-enyl]phenyl] 3-nitrobenzoate

SMILES [?]:

COc1ccc(c(c1)C(=O)C=Cc2ccccc2OC(=O)c3cccc(c3)[N+](=O)[O-])OC

InChi [?]:

InChI=1/C24H19NO7/c1-30-19-11-13-23(31-2)20(15-19)21(26)12-10-16-6-3-4-9-22(16)32-24(27)17-7-5-8-18(14-17)25(28)29/h3-15H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,15,16,24,14,23,25,17,12,4,11,5,27,8,13,22,26,3,7,9,18,6,20,28,10,21,29,30,2,31,19/E:(28,29)/CRV:25.5/rA:32nCOCCCCCCCOCCCCCCCCOCOCCCCCCN+OO-OC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉NO₇
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.48277
Area:	682.921
Solvation:	-11.5903
Coulombic:	-53.7306

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	433.41
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.95
LogP (Chemaxon):	4.69

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value