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Chemical ID: 5798241

Cc1ccc(c(c1)[N+](=O)[O-])OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccccc3Cl

Chemical ID:

5798241

Name [?]:

[3-[[2-(4-methyl-2-nitro-phenoxy)acetyl]aminoiminomethyl]phenyl] 2-chlorobenzoate

SMILES [?]:

Cc1ccc(c(c1)[N+](=O)[O-])OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccccc3Cl

InChi [?]:

InChI=1/C23H18ClN3O6/c1-15-9-10-21(20(11-15)27(30)31)32-14-22(28)26-25-13-16-5-4-6-17(12-16)33-23(29)18-7-2-3-8-19(18)24/h2-13H,14H2,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,29,30,20,19,21,28,31,3,4,7,23,17,12,2,18,22,27,32,6,5,13,25,33,16,15,8,14,26,9,10,11,24/E:(30,31)/CRV:27.5/rA:33nCCCCCCCN+OO-OCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈ClN₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	3.23683
Area:	710.146
Solvation:	-14.5168
Coulombic:	-54.774

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.858
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	6.01
LogP (Chemaxon):	5.18

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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