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Chemical ID: 5566785

c1cc(c(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2Cl)Cl)NCCO

Chemical ID:

5566785

Name [?]:

(2,4-dichlorophenyl)carbamoylmethyl 2-(2-hydroxyethylamino)-5-nitro-benzoate

SMILES [?]:

c1cc(c(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2Cl)Cl)NCCO

InChi [?]:

InChI=1/C17H15Cl2N3O6/c18-10-1-3-15(13(19)7-10)21-16(24)9-28-17(25)12-8-11(22(26)27)2-4-14(12)20-5-6-23/h1-4,7-8,20,23H,5-6,9H2,(H,21,24)

InChi Info:

AuxInfo=1/1/N:19,1,18,2,26,27,21,5,13,20,6,4,22,3,17,14,10,24,23,25,16,7,28,15,11,8,9,12/E:(26,27)/CRV:22.5/rA:28nCCCCCCN+OO-COOCCONCCCCCCClClNCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s20;s3;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅Cl₂N₃O₆
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.14023
Area:	653.819
Solvation:	-10.2052
Coulombic:	-79.0941

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	428.223
H-Bond Donors:	3
H-Bond Acceptors:	9
XLogP:	3.07
LogP (Chemaxon):	2.8

Name Annotations

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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