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Chemical ID: 6884116

Cc1cc(ccc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)Oc3ccccc3

Chemical ID:

6884116

Name [?]:

(4-phenoxyphenyl)carbamoylmethyl 3-methyl-4-nitro-benzoate

SMILES [?]:

Cc1cc(ccc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)Oc3ccccc3

InChi [?]:

InChI=1/C22H18N2O6/c1-15-13-16(7-12-20(15)24(27)28)22(26)29-14-21(25)23-17-8-10-19(11-9-17)30-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,25)

InChi Info:

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

Chemical Details

Atom Count

Formula:	C₂₂H₁₈N₂O₆
All Atoms:	48
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.51734
Area:	642.276
Solvation:	-9.53956
Coulombic:	-60.7734

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	406.388
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.17
LogP (Chemaxon):	4.53

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