ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5807099

Chemical ID:

5807099

Name [?]:

4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-phenol

SMILES [?]:

CCOc1cc2c(cc1OC)C(NCC2)c3cc(ccc3O)Cl

InChi [?]:

InChI=1/C18H20ClNO3/c1-3-23-17-8-11-6-7-20-18(13(11)10-16(17)22-2)14-9-12(19)4-5-15(14)21/h4-5,8-10,18,20-21H,3,6-7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,11,2,19,20,15,14,5,17,8,6,18,7,16,21,9,4,12,23,13,22,10,3/rA:23cCCOCCCCCCOCCNCCCCCCCCOCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;s6s14;s12;s16;d17;s18;d19;d16s20;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀ClNO₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	7.83445
Area:	511.093
Solvation:	-4.94287
Coulombic:	-40.7092

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	333.809
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.16
LogP (Chemaxon):	3.47

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