ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6605682

c1cc(c(cc1C(=O)OCC(=O)Nc2c(c(c(c(c2F)F)F)F)F)[N+](=O)[O-])N

Chemical ID:

6605682

Name [?]:

(2,3,4,5,6-pentafluorophenyl)carbamoylmethyl 4-amino-3-nitro-benzoate

SMILES [?]:

c1cc(c(cc1C(=O)OCC(=O)Nc2c(c(c(c(c2F)F)F)F)F)[N+](=O)[O-])N

InChi [?]:

InChI=1/C15H8F5N3O5/c16-9-10(17)12(19)14(13(20)11(9)18)22-8(24)4-28-15(25)5-1-2-6(21)7(3-5)23(26)27/h1-3H,4,21H2,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,2,5,10,6,3,4,11,17,16,18,15,19,14,7,22,23,21,24,20,28,13,25,12,8,26,27,9/E:(10,11)(12,13)(17,18)(19,20)(26,27)/CRV:23.5/rA:28nCCCCCCCOOCCONCCCCCCFFFFFN+OO-N/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s18;s17;s16;s15;s4;d25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₈F₅N₃O₅
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	0.314457
Area:	552.526
Solvation:	-13.4987
Coulombic:	-80.2757

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	405.233
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.1
LogP (Chemaxon):	1.89

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