ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5251668

Chemical ID:

5251668

Name [?]:

methyl 2-(diethylcarbamoyl)benzoate

SMILES [?]:

CCN(CC)C(=O)c1ccccc1C(=O)OC

InChi [?]:

InChI=1/C13H17NO3/c1-4-14(5-2)12(15)10-8-6-7-9-11(10)13(16)17-3/h6-9H,4-5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,5,17,2,4,10,11,9,12,8,13,6,14,3,7,15,16/E:(1,2)(4,5)/rA:17nCCNCCCOCCCCCCCOOC/rB:s1;s2;s3;s4;s3;d6;s6;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇NO₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.60636
Area:	417.912
Solvation:	-2.84144
Coulombic:	-36.8689

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	235.279
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.35
LogP (Chemaxon):	1.42

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