CID 39420816
PubChem CID
39420816
Structure
Molecular Formula
Status
Non-live
Molecular Weight
300.4 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenoxy)propyl]azanium
InChI=1S/C18H21NO3/c1-13-3-2-4-15(11-13)22-16(7-8-19)14-5-6-17-18(12-14)21-10-9-20-17/h2-6,11-12,16H,7-10,19H2,1H3/p+1/t16-/m1/s1
LGLLOSJZMSSPFB-MRXNPFEDSA-O
CC1=CC(=CC=C1)O[C@H](CC[NH3+])C2=CC3=C(C=C2)OCCO3
C18H22NO3+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
300.4 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
300.15996856 g/mol
Property Name
Monoisotopic Mass
Property Value
300.15996856 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.3 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
338
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS