ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6050111

Chemical ID:

6050111

Name [?]:

[8-(3-phenoxypropyl)-4-oxa-8-azabicyclo[3.3.0]octa-2,6,9-trien-7-yl]-pyrrolidin-1-yl-methanone

SMILES [?]:

c1ccc(cc1)OCCCn2c3ccoc3cc2C(=O)N4CCCC4

InChi [?]:

InChI=1/C20H22N2O3/c23-20(21-10-4-5-11-21)18-15-19-17(9-14-25-19)22(18)12-6-13-24-16-7-2-1-3-8-16/h1-3,7-9,14-15H,4-6,10-13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,23,24,9,3,5,13,22,25,10,8,14,17,4,12,18,16,19,21,11,20,7,15/E:(2,3)(4,5)(7,8)(10,11)/rA:25nCCCCCCOCCCNCCCOCCCCONCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;d13;s14;d12s15;s16;s11d17;s18;d19;s19;s21;s22;s23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₂O₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.69084
Area:	557.266
Solvation:	-4.24081
Coulombic:	-39.4619

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	338.4
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.65
LogP (Chemaxon):	3.17

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