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Chemical ID: 7286374

Chemical ID:

7286374

Name [?]:

1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-3-ylmethylamino)-3-(2-fluorophenoxy)-propan-2-ol

SMILES [?]:

c1ccc2c(c1)OCC(O2)CNCC(COc3ccccc3F)O

InChi [?]:

InChI=1/C18H20FNO4/c19-15-5-1-2-6-16(15)22-11-13(21)9-20-10-14-12-23-17-7-3-4-8-18(17)24-14/h1-8,13-14,20-21H,9-12H2

InChi Info:

AuxInfo=1/0/N:20,19,1,2,21,18,6,3,13,11,15,8,14,9,22,17,5,4,23,12,24,16,7,10/rA:24cCCCCCCOCCOCNCCCOCCCCCCFO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;s11;s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s22;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀FNO₄
All Atoms:	44
Heavy Atoms:	24
Chiral Atoms:	2

ZAP Information [?]

Total:	6.04615
Area:	548.92
Solvation:	-7.67685
Coulombic:	-53.7888

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	333.354
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.51
LogP (Chemaxon):	2.43

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