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Chemical ID: 6644342

c1cc(ccc1C=NNC(=O)COc2ccc(cc2)[N+](=O)[O-])OC(=O)c3ccc(cc3)Cl

Chemical ID:

6644342

Name [?]:

[4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

c1cc(ccc1C=NNC(=O)COc2ccc(cc2)[N+](=O)[O-])OC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C22H16ClN3O6/c23-17-5-3-16(4-6-17)22(28)32-20-9-1-15(2-10-20)13-24-25-21(27)14-31-19-11-7-18(8-12-19)26(29)30/h1-13H,14H2,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,5,27,31,28,30,16,18,2,4,15,19,7,12,6,26,29,17,14,3,10,24,32,8,9,20,11,25,21,22,13,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(29,30)/CRV:26.5/rA:32nCCCCCCCNNCOCOCCCCCCN+OO-OCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s3;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆ClN₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.45919
Area:	710.505
Solvation:	-12.3034
Coulombic:	-56.5045

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.832
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.57
LogP (Chemaxon):	4.72

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