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CID 40488246

PubChem CID
40488246
Structure
CID 40488246_small.png
Molecular Formula
Status
Non-live
Molecular Weight
310.24 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40488246.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[(4R)-4-azaniumyl-4-carboxylatobutanoyl]amino]-2-nitrobenzoate

2.1.2 InChI

InChI=1S/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)/p-1/t8-/m1/s1

2.1.3 InChIKey

AHFFWTMLFDZSOF-MRVPVSSYSA-M

2.1.4 SMILES

C1=CC(=C(C=C1NC(=O)CC[C@H](C(=O)[O-])[NH3+])C(=O)[O-])[N+](=O)[O-]

2.2 Molecular Formula

C12H12N3O7-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
310.24 g/mol
Property Name
XLogP3-AA
Property Value
-1.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
310.06752473 g/mol
Property Name
Monoisotopic Mass
Property Value
310.06752473 g/mol
Property Name
Topological Polar Surface Area
Property Value
183 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
451
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

5 Information Sources

CONTENTS