CID 51590531
PubChem CID
51590531
Structure
Molecular Formula
Status
Non-live
Molecular Weight
338.4 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
[(2S,4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-azepane]-1'-yl]-pyridin-3-ylmethanone
InChI=1S/C20H22N2O3/c23-17-13-20(25-18-7-2-1-6-16(17)18)8-4-11-22(12-9-20)19(24)15-5-3-10-21-14-15/h1-3,5-7,10,14,17,23H,4,8-9,11-13H2/t17-,20-/m0/s1
WCCDDAPYFHHTQP-PXNSSMCTSA-N
C1C[C@]2(CCN(C1)C(=O)C3=CN=CC=C3)C[C@@H](C4=CC=CC=C4O2)O
C20H22N2O3
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
338.4 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
338.16304257 g/mol
Property Name
Monoisotopic Mass
Property Value
338.16304257 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.7 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
486
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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
Old substance
CONTENTS