ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4149392

Chemical ID:

4149392

Name [?]:

diethyl 2-[(4-bromophenyl)aminomethylene]propanedioate

SMILES [?]:

CCOC(=O)C(=CNc1ccc(cc1)Br)C(=O)OCC

InChi [?]:

InChI=1/C14H16BrNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11/h5-9,16H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,2,19,11,13,10,14,7,12,9,6,4,16,15,8,5,17,3,18/E:(1,2)(3,4)(5,6)(7,8)(13,14)(17,18)(19,20)/rA:20nCCOCOCCNCCCCCCBrCOOCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;d10;s11;d12;d9s13;s12;s6;d16;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₆BrNO₄
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.90205
Area:	501.349
Solvation:	-2.63166
Coulombic:	-50.2372

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	342.185
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.54
LogP (Chemaxon):	2.72

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