ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6137645

Chemical ID:

6137645

Name [?]:

N'-(m-tolyl)-N-pentyl-oxamide

SMILES [?]:

CCCCCNC(=O)C(=O)Nc1cccc(c1)C

InChi [?]:

InChI=1/C14H20N2O2/c1-3-4-5-9-15-13(17)14(18)16-12-8-6-7-11(2)10-12/h6-8,10H,3-5,9H2,1-2H3,(H,15,17)(H,16,18)

InChi Info:

AuxInfo=1/1/N:1,18,2,3,4,14,15,13,5,17,16,12,7,9,6,11,8,10/rA:18nCCCCCNCOCONCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₀N₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3638
Area:	480.855
Solvation:	-1.65754
Coulombic:	-48.0543

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	248.321
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.81
LogP (Chemaxon):	2.75

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