ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6863119

c1ccc(c(c1)c2c(c(=O)c3cc(ccc3o2)Cl)OCC(=O)c4ccc(cc4)[N+](=O)[O-])Cl

Chemical ID:

6863119

Name [?]:

6-chloro-2-(2-chlorophenyl)-3-[2-(4-nitrophenyl)-2-oxo-ethoxy]-chromen-4-one

SMILES [?]:

c1ccc(c(c1)c2c(c(=O)c3cc(ccc3o2)Cl)OCC(=O)c4ccc(cc4)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C23H13Cl2NO6/c24-14-7-10-20-17(11-14)21(28)23(22(32-20)16-3-1-2-4-18(16)25)31-12-19(27)13-5-8-15(9-6-13)26(29)30/h1-11H,12H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,24,28,14,25,27,15,12,20,23,13,26,5,11,4,21,16,9,7,8,18,32,29,22,10,30,31,19,17/E:(5,6)(8,9)(29,30)/CRV:26.5/rA:32nCCCCCCCCCOCCCCCCOClOCCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s9;s11;d12;s13;d14;d11s15;s7s16;s13;s8;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₃Cl₂NO₆
All Atoms:	45
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.92487
Area:	668.179
Solvation:	-10.7796
Coulombic:	-45.8081

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	470.258
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	6.21
LogP (Chemaxon):	5.42

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