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Chemical ID: 5246858

Chemical ID:

5246858

Name [?]:

2-benzo[1,3]dioxol-5-yl-2-(2-hydroxyethylamino)-1-phenyl-ethanol

SMILES [?]:

c1ccc(cc1)C(C(c2ccc3c(c2)OCO3)NCCO)O

InChi [?]:

InChI=1/C17H19NO4/c19-9-8-18-16(17(20)12-4-2-1-3-5-12)13-6-7-14-15(10-13)22-11-21-14/h1-7,10,16-20H,8-9,11H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,10,11,19,20,14,16,4,9,12,13,8,7,18,21,22,17,15/E:(2,3)(4,5)/rA:22cCCCCCCCCCCCCCCOCONCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12s16;s8;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉NO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	2

ZAP Information [?]

Total:	6.8067
Area:	499.98
Solvation:	-5.6928
Coulombic:	-60.154

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	301.337
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	1.79
LogP (Chemaxon):	2.29

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