ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4370323

Chemical ID:

4370323

Name [?]:

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

SMILES [?]:

CC1c2cc(c(cc2CCN1C(=O)c3ccco3)O)OC

InChi [?]:

InChI=1/C16H17NO4/c1-10-12-9-15(20-2)13(18)8-11(12)5-6-17(10)16(19)14-4-3-7-21-14/h3-4,7-10,18H,5-6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,16,15,9,10,17,7,4,2,8,3,6,14,5,12,11,19,13,20,18/rA:21cCCCCCCCCCCNCOCCCCOOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s2s10;s11;d12;s12;d14;s15;d16;s14s17;s6;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇NO₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	6.8867
Area:	452.564
Solvation:	-4.42739
Coulombic:	-49.298

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	287.311
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.86
LogP (Chemaxon):	1.77

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value