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CID 57476637

PubChem CID
57476637
Structure
CID 57476637_small.png
Molecular Formula
Status
Non-live
Molecular Weight
403.41 g/mol
Dates
  • Create:
    2012-08-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 57476637.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfate

2.1.2 InChI

InChI=1S/C10H12N2O.C4H9N3O2.H2O4S/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7(4(5)6)2-3(8)9;1-5(2,3)4/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H3,5,6)(H,8,9);(H2,1,2,3,4)/p-2

2.1.3 InChIKey

PDHYUJPARVVLKD-UHFFFAOYSA-L

2.1.4 SMILES

Isomeric SMILES
CN(CC(=O)O)C(=N)N.C1=CC2=C(C=C1O)C(=CN2)CCN.[O-]S(=O)(=O)[O-]

2.2 Molecular Formula

C14H21N5O7S-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
403.41 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
6
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
403.11616920 g/mol
Property Name
Monoisotopic Mass
Property Value
403.11616920 g/mol
Property Name
Topological Polar Surface Area
Property Value
241A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
370
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS