ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5574841

Chemical ID:

5574841

Name [?]:

1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

SMILES [?]:

CC(=O)N1CCc2cc(c(cc2C1)O)OC

InChi [?]:

InChI=1/C12H15NO3/c1-8(14)13-4-3-9-6-12(16-2)11(15)5-10(9)7-13/h5-6,15H,3-4,7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,6,5,11,8,13,2,7,12,10,9,4,3,14,15/rA:16nCCONCCCCCCCCCOOC/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s4s12;s10;s9;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅NO₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	5.1379
Area:	389.436
Solvation:	-4.598
Coulombic:	-37.6052

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	221.252
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	0.92
LogP (Chemaxon):	0.68

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