ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7329242

c1ccc(c(c1)[N+](=O)[O-])OCC(=O)NCCc2ccc(cc2Cl)Cl

Chemical ID:

7329242

Name [?]:

N-[2-(2,4-dichlorophenyl)ethyl]-2-(2-nitrophenoxy)-acetamide

SMILES [?]:

c1ccc(c(c1)[N+](=O)[O-])OCC(=O)NCCc2ccc(cc2Cl)Cl

InChi [?]:

InChI=1/C16H14Cl2N2O4/c17-12-6-5-11(13(18)9-12)7-8-19-16(21)10-24-15-4-2-1-3-14(15)20(22)23/h1-6,9H,7-8,10H2,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,18,19,16,15,21,11,17,20,22,5,4,12,24,23,14,7,13,8,9,10/E:(22,23)/CRV:20.5/rA:24nCCCCCCN+OO-OCCONCCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄Cl₂N₂O₄
All Atoms:	38
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	2.33649
Area:	582.481
Solvation:	-12.2255
Coulombic:	-38.982

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	369.199
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.99
LogP (Chemaxon):	3.74

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