ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7345802

Chemical ID:

7345802

Name [?]:

methyl 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylate

SMILES [?]:

COc1cc2c(cc1OC)CN(CC2)Cc3ccc(o3)C(=O)OC

InChi [?]:

InChI=1/C18H21NO5/c1-21-16-8-12-6-7-19(10-13(12)9-17(16)22-2)11-14-4-5-15(24-14)18(20)23-3/h4-5,8-9H,6-7,10-11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,10,24,17,18,14,13,4,7,11,15,5,6,16,19,3,8,21,12,22,2,9,23,20/rA:24cCOCCCCCCOCCNCCCCCCCOCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;s15;d16;s17;d18;s16s19;s19;d21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁NO₅
All Atoms:	45
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	6.58679
Area:	547.736
Solvation:	-7.10662
Coulombic:	-46.1259

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	331.363
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.54
LogP (Chemaxon):	1.45

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