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Chemical ID: 5791976

c1cc(ccc1C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])OC(=O)c3ccc(cc3Cl)Cl)O

Chemical ID:

5791976

Name [?]:

[4-[(4-hydroxybenzoyl)aminoiminomethyl]-2-nitro-phenyl] 2,4-dichlorobenzoate

SMILES [?]:

c1cc(ccc1C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])OC(=O)c3ccc(cc3Cl)Cl)O

InChi [?]:

InChI=1/C21H13Cl2N3O6/c22-14-4-7-16(17(23)10-14)21(29)32-19-8-1-12(9-18(19)26(30)31)11-24-25-20(28)13-2-5-15(27)6-3-13/h1-11,27H,(H,25,28)

InChi Info:

AuxInfo=1/1/N:13,1,5,26,2,4,25,14,17,28,11,12,6,27,3,24,29,16,15,7,22,31,30,10,9,18,32,8,23,19,20,21/E:(2,3)(5,6)(30,31)/CRV:26.5/rA:32nCCCCCCCONNCCCCCCCN+OO-OCOCCCCCCClClO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₃Cl₂N₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	6.37888
Area:	677.348
Solvation:	-10.5548
Coulombic:	-66.266

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	474.25
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	6.1
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