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CID 28180130

PubChem CID
28180130
Structure
CID 28180130_small.png
Molecular Formula
Status
Non-live
Molecular Weight
290.38 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28180130.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

2.1.2 InChI

InChI=1S/C16H23N3O2/c1-2-19-9-5-6-12(19)10-18-16(20)15-11-17-13-7-3-4-8-14(13)21-15/h3-4,7-8,12,15,17H,2,5-6,9-11H2,1H3,(H,18,20)/p+1/t12-,15-/m0/s1

2.1.3 InChIKey

HBMZIARPQULDJI-WFASDCNBSA-O

2.1.4 SMILES

CC[NH+]1CCC[C@H]1CNC(=O)[C@@H]2CNC3=CC=CC=C3O2

2.2 Molecular Formula

C16H24N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
290.38 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
290.18685202 g/mol
Property Name
Monoisotopic Mass
Property Value
290.18685202 g/mol
Property Name
Topological Polar Surface Area
Property Value
54.8 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
363
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

5 Information Sources

CONTENTS