ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7221756

Chemical ID:

7221756

Name [?]:

(2,6-dimethylmorpholin-4-yl)-(2-methylpyrazol-3-yl)-methanone

SMILES [?]:

CC1CN(CC(O1)C)C(=O)c2ccnn2C

InChi [?]:

InChI=1/C11H17N3O2/c1-8-6-14(7-9(2)16-8)11(15)10-4-5-12-13(10)3/h4-5,8-9H,6-7H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,8,16,12,13,3,5,2,6,11,9,14,15,4,10,7/E:(1,2)(6,7)(8,9)/rA:16cCCCNCCOCCOCCCNNC/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;d9;s9;d11;s12;d13;s11s14;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₇N₃O₂
All Atoms:	33
Heavy Atoms:	16
Chiral Atoms:	2

ZAP Information [?]

Total:	6.24333
Area:	395.419
Solvation:	-3.64213
Coulombic:	-28.9062

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	223.272
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	0.68
LogP (Chemaxon):	-0.29

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