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Chemical ID: 6626131

c1cc(cc(c1)[N+](=O)[O-])C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3Cl)Cl

Chemical ID:

6626131

Name [?]:

[4-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] 2,4-dichlorobenzoate

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C21H13Cl2N3O5/c22-15-6-9-18(19(23)11-15)21(28)31-17-7-4-13(5-8-17)12-24-25-20(27)14-2-1-3-16(10-14)26(29)30/h1-12H,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,16,20,26,17,19,25,4,28,14,15,3,27,5,18,24,29,10,22,31,30,13,12,7,11,23,8,9,21/E:(4,5)(7,8)(29,30)/CRV:26.5/rA:31nCCCCCCN+OO-CONNCCCCCCCOCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₃Cl₂N₃O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.2105
Area:	681.336
Solvation:	-9.82289
Coulombic:	-50.6445

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	458.251
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.51
LogP (Chemaxon):	5.46

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

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

Chemical Mix	Source	External ID	Descriptor	Value