ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4407177

Chemical ID:

4407177

Name [?]:

N-[(2-methyl-2-adamantyl)methyl]-2-phenoxy-acetamide

SMILES [?]:

CC1(C2CC3CC(C2)CC1C3)CNC(=O)COc4ccccc4

InChi [?]:

InChI=1/C20H27NO2/c1-20(16-8-14-7-15(10-16)11-17(20)9-14)13-21-19(22)12-23-18-5-3-2-4-6-18/h2-6,14-17H,7-13H2,1H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,23,6,4,11,8,9,16,12,5,7,3,10,18,14,2,13,15,17/E:(3,4)(5,6)(8,9,10,11)(14,15)(16,17)/rA:23nCCCCCCCCCCCCNCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s2s9;s5s10;s2;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇NO₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.06944
Area:	507.001
Solvation:	-3.60557
Coulombic:	-30.6589

Bond Count [?]

All:	26
Single:	22
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	313.434
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.3
LogP (Chemaxon):	3.44

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