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Chemical ID: 6884243

Cc1c(cc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)Oc3ccccc3)[N+](=O)[O-]

Chemical ID:

6884243

Name [?]:

(4-phenoxyphenyl)carbamoylmethyl 4-methyl-3,5-dinitro-benzoate

SMILES [?]:

Cc1c(cc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)Oc3ccccc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H17N3O8/c1-14-19(24(28)29)11-15(12-20(14)25(30)31)22(27)32-13-21(26)23-16-7-9-18(10-8-16)33-17-5-3-2-4-6-17/h2-12H,13H2,1H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,28,27,29,26,30,19,23,20,22,4,6,14,2,5,18,25,21,3,7,15,11,17,31,8,16,12,32,33,9,10,13,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(24,25)(28,29,30,31)/CRV:24.5,25.5/rA:33nCCCCCCCN+OO-COOCCONCCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;d26;s27;d28;d25s29;s3;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₃O₈
All Atoms:	50
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	0.782517
Area:	682.323
Solvation:	-16.2756
Coulombic:	-65.1682

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	451.386
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	3.94
LogP (Chemaxon):	4.48

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value