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Chemical ID: 6627673

c1cc(cc(c1)OC(=O)c2ccc(cc2Cl)Cl)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6627673

Name [?]:

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

SMILES [?]:

c1cc(cc(c1)OC(=O)c2ccc(cc2Cl)Cl)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,25,2,24,26,6,12,11,4,28,14,18,3,23,13,27,5,10,15,21,8,17,16,19,20,29,22,9,30,31,7/E:(29,30)/CRV:26.5/rA:31nCCCCCCOCOCCCCCCClClCNNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s13;s3;w18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	6.76858
Area:	681.622
Solvation:	-10.272
Coulombic:	-50.2398

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

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

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