CID 57476637
PubChem CID
57476637
Structure
Molecular Formula
Status
Non-live
Molecular Weight
403.41 g/mol
Dates
- Create:2012-08-08
Chemical Structure Depiction
3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfate
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
PDHYUJPARVVLKD-UHFFFAOYSA-L
Isomeric SMILES
CN(CC(=O)O)C(=N)N.C1=CC2=C(C=C1O)C(=CN2)CCN.[O-]S(=O)(=O)[O-]
C14H21N5O7S-2
Property Name
Property Value
Reference
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
Old substance
Old substance
Old substance
Old substance
CONTENTS