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Chemical ID: 4576680

Chemical ID:

4576680

Name [?]:

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-phenyl-ethanone

SMILES [?]:

c1ccc(cc1)CC(=O)N2CCC3(CCCCC3C2)O

InChi [?]:

InChI=1/C17H23NO2/c19-16(12-14-6-2-1-3-7-14)18-11-10-17(20)9-5-4-8-15(17)13-18/h1-3,6-7,15,20H,4-5,8-13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,16,15,3,5,17,14,12,11,7,19,4,18,8,13,10,9,20/E:(2,3)(6,7)/rA:20cCCCCCCCCONCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s13s17;s10s18;s13;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₃NO₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	8.10475
Area:	460.551
Solvation:	-3.40901
Coulombic:	-33.7381

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	273.37
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.52
LogP (Chemaxon):	1.8

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