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Chemical ID: 6415570

c1ccc(c(c1)C=NNC(=O)COc2ccc(cc2)Cl)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6415570

Name [?]:

[2-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate

SMILES [?]:

c1ccc(c(c1)C=NNC(=O)COc2ccc(cc2)Cl)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,6,3,25,29,16,18,26,28,15,19,7,12,24,5,17,27,14,4,10,22,20,8,9,30,11,23,31,32,13,21/E:(5,6)(7,8)(9,10)(11,12)(29,30)/CRV:26.5/rA:32nCCCCCCCNNCOCOCCCCCCClOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s4;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	5.87413
Area:	703.575
Solvation:	-11.7153
Coulombic:	-57.6943

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