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Chemical ID: 5842134

c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])N2CCN(CC2)C(=O)c3cc(ccc3N4CCOCC4)[N+](=O)[O-]

Chemical ID:

5842134

Name [?]:

(2-morpholino-5-nitro-phenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-methanone

SMILES [?]:

c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])N2CCN(CC2)C(=O)c3cc(ccc3N4CCOCC4)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H22F3N5O6/c23-22(24,25)15-1-3-19(20(13-15)30(34)35)26-5-7-28(8-6-26)21(31)17-14-16(29(32)33)2-4-18(17)27-9-11-36-12-10-27/h1-4,13-14H,5-12H2

InChi Info:

AuxInfo=1/0/N:1,25,2,26,15,19,16,18,29,33,30,32,5,23,6,24,22,27,3,4,20,7,8,9,10,14,28,17,34,11,21,35,36,12,13,31/E:(5,6)(7,8)(9,10)(11,12)(23,24,25)(32,33)(34,35)/CRV:29.5,30.5/rA:36nCCCCCCCFFFN+OO-NCCNCCCOCCCCCCNCCOCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;d11;s11;s3;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;d23;s24;d25;d22s26;s27;s28;s29;s30;s31;s28s32;s24;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂F₃N₅O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.850422
Area:	684.997
Solvation:	-17.9753
Coulombic:	-74.2779

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	509.435
H-Bond Donors:	0
H-Bond Acceptors:	11
XLogP:	3.65
LogP (Chemaxon):	3.86

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value