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Chemical ID: 6854498

Cc1ccc(cc1[N+](=O)[O-])C(=O)Oc2ccc(cc2)C(=O)Nc3cc(ccc3Cl)Cl

Chemical ID:

6854498

Name [?]:

[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-methyl-3-nitro-benzoate

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)Oc2ccc(cc2)C(=O)Nc3cc(ccc3Cl)Cl

InChi [?]:

InChI=1/C21H14Cl2N2O5/c1-12-2-3-14(10-19(12)25(28)29)21(27)30-16-7-4-13(5-8-16)20(26)24-18-11-15(22)6-9-17(18)23/h2-11H,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,3,4,16,18,26,15,19,27,6,24,2,17,5,25,14,28,23,7,20,11,30,29,22,8,21,12,9,10,13/E:(4,5)(7,8)(28,29)/CRV:25.5/rA:30nCCCCCCCN+OO-COOCCCCCCCONCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₄Cl₂N₂O₅
All Atoms:	44
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	8.57419
Area:	668.025
Solvation:	-8.12644
Coulombic:	-54.2255

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	445.252
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.73
LogP (Chemaxon):	5.14

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