ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7123693

Chemical ID:

7123693

Name [?]:

1-(4-chlorophenoxy)-3-(4-ethyl-2,3,5,6-tetrahydropyrazin-1-yl)-propan-2-ol

SMILES [?]:

CC[NH+]1CC[NH+](CC1)CC(COc2ccc(cc2)Cl)O

InChi [?]:

InChI=1/C15H23ClN2O2/c1-2-17-7-9-18(10-8-17)11-14(19)12-20-15-5-3-13(16)4-6-15/h3-6,14,19H,2,7-12H2,1H3/p+2

InChi Info:

AuxInfo=1/1/N:1,2,15,17,14,18,4,8,5,7,9,11,16,10,13,19,3,6,20,12/E:(3,4)(5,6)(7,8)(9,10)/rA:20cCCN+CCN+CCCCCOCCCCCCClO/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s10;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₅ClN₂O₂₊₂
All Atoms:	45
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	-95.3889
Area:	516.158
Solvation:	-108.293
Coulombic:	90.2024

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	300.824
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	1.81
LogP (Chemaxon):	2.06

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