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Chemical ID: 7124038

Chemical ID:

7124038

Name [?]:

1-[4-(3-chlorophenyl)-2,3,5,6-tetrahydropyrazin-1-yl]-3-isopropoxy-propan-2-ol

SMILES [?]:

CC(C)OCC(C[NH+]1CCN(CC1)c2cccc(c2)Cl)O

InChi [?]:

InChI=1/C16H25ClN2O2/c1-13(2)21-12-16(20)11-18-6-8-19(9-7-18)15-5-3-4-14(17)10-15/h3-5,10,13,16,20H,6-9,11-12H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,16,17,15,9,13,10,12,19,7,5,2,18,14,6,20,8,11,21,4/E:(1,2)(6,7)(8,9)/rA:21cCCCOCCCN+CCNCCCCCCCCClO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;d17;d14s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₆ClN₂O₂₊
All Atoms:	47
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.6711
Area:	536.99
Solvation:	-34.0958
Coulombic:	-0.820584

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	313.843
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.52
LogP (Chemaxon):	2.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value