ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5574766

Chemical ID:

5574766

Name [?]:

7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol

SMILES [?]:

COc1ccc(cc1)CC2c3cc(c(cc3CCN2)O)OC

InChi [?]:

InChI=1/C18H21NO3/c1-21-14-5-3-12(4-6-14)9-16-15-11-18(22-2)17(20)10-13(15)7-8-19-16/h3-6,10-11,16,19-20H,7-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,5,7,4,8,17,18,9,15,12,6,16,3,11,10,14,13,19,20,2,21/E:(3,4)(5,6)/rA:22cCOCCCCCCCCCCCCCCCCNOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s10s18;s14;s13;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁NO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	7.09562
Area:	494.887
Solvation:	-5.27656
Coulombic:	-39.8347

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	299.364
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.77
LogP (Chemaxon):	2.76

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value