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Chemical ID: 4750975

Chemical ID:

4750975

Name [?]:

1-(benzo[1,3]dioxol-5-ylmethylamino)-3-(4-fluorophenoxy)-propan-2-ol

SMILES [?]:

c1cc(ccc1OCC(CNCc2ccc3c(c2)OCO3)O)F

InChi [?]:

InChI=1/C17H18FNO4/c18-13-2-4-15(5-3-13)21-10-14(20)9-19-8-12-1-6-16-17(7-12)23-11-22-16/h1-7,14,19-20H,8-11H2

InChi Info:

AuxInfo=1/0/N:14,2,4,1,5,15,18,12,10,8,20,13,3,9,6,16,17,23,11,22,7,21,19/E:(2,3)(4,5)/rA:23cCCCCCCOCCCNCCCCCCCOCOOF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈FNO₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	5.99121
Area:	533.295
Solvation:	-7.34116
Coulombic:	-52.0199

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	319.328
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.51
LogP (Chemaxon):	2.64

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