ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7288186

CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2cc(cc(c2)Cl)Cl

Chemical ID:

7288186

Name [?]:

(3,5-dichlorophenyl)carbamoylmethyl 4-methylamino-3-nitro-benzoate

SMILES [?]:

CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2cc(cc(c2)Cl)Cl

InChi [?]:

InChI=1/C16H13Cl2N3O5/c1-19-13-3-2-9(4-14(13)21(24)25)16(23)26-8-15(22)20-12-6-10(17)5-11(18)7-12/h2-7,19H,8H2,1H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,5,4,7,22,20,24,15,6,21,23,19,3,8,16,12,26,25,2,18,9,17,13,10,11,14/E:(6,7)(10,11)(17,18)(24,25)/CRV:21.5/rA:26nCNCCCCCCN+OO-COOCCONCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃Cl₂N₃O₅
All Atoms:	39
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	6.79852
Area:	619.63
Solvation:	-8.69223
Coulombic:	-64.2915

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	398.197
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.0
LogP (Chemaxon):	3.89

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