ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5555122

Chemical ID:

5555122

Name [?]:

2-acetamido-N-cyclopentyl-2-methyl-butanamide

SMILES [?]:

CCC(C)(C(=O)NC1CCCC1)NC(=O)C

InChi [?]:

InChI=1/C12H22N2O2/c1-4-12(3,14-9(2)15)11(16)13-10-7-5-6-8-10/h10H,4-8H2,1-3H3,(H,13,16)(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,16,4,2,10,11,9,12,14,8,5,3,7,13,15,6/E:(5,6)(7,8)/rA:16cCCCCCONCCCCCNCOC/rB:s1;s2;s3;s3;d5;s5;s7;s8;s9;s10;s8s11;s3;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₂₂N₂O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	8.16913
Area:	419.357
Solvation:	-2.31481
Coulombic:	-42.1164

Bond Count [?]

All:	16
Single:	14
Double:	2
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	226.315
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.14
LogP (Chemaxon):	0.53

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