ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6578157

c1cc(c(cc1C(=O)OCC(=O)Nc2ccc(cc2F)F)[N+](=O)[O-])N3CCOCC3

Chemical ID:

6578157

Name [?]:

(2,4-difluorophenyl)carbamoylmethyl 4-morpholino-3-nitro-benzoate

SMILES [?]:

c1cc(c(cc1C(=O)OCC(=O)Nc2ccc(cc2F)F)[N+](=O)[O-])N3CCOCC3

InChi [?]:

InChI=1/C19H17F2N3O6/c20-13-2-3-15(14(21)10-13)22-18(25)11-30-19(26)12-1-4-16(17(9-12)24(27)28)23-5-7-29-8-6-23/h1-4,9-10H,5-8,11H2,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,16,15,2,26,30,27,29,5,18,10,6,17,19,14,3,4,11,7,21,20,13,25,22,12,8,23,24,28,9/E:(5,6)(7,8)(27,28)/CRV:24.5/rA:30nCCCCCCCOOCCONCCCCCCFFN+OO-NCCOCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;s4;d22;s22;s3;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇F₂N₃O₆
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	2.83628
Area:	616.134
Solvation:	-12.5671
Coulombic:	-70.965

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	421.352
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	2.6
LogP (Chemaxon):	2.18

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