CID 69257164
PubChem CID
69257164
Structure
Molecular Formula
Status
Non-live
Molecular Weight
423.9 g/mol
Dates
- Create:2012-12-01
Chemical Structure Depiction
2,2-dimethylpropanoic acid;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride
InChI=1S/C9H13NO3.2C5H10O2.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2*1-5(2,3)4(6)7;/h2-4,9-13H,5H2,1H3;2*1-3H3,(H,6,7);1H
NZCOTDFEWKMAFO-UHFFFAOYSA-N
Isomeric SMILES
CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.CNCC(C1=CC(=C(C=C1)O)O)O.Cl
C19H34ClNO7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
423.9 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
7
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
423.2023801 g/mol
Property Name
Monoisotopic Mass
Property Value
423.2023801 g/mol
Property Name
Topological Polar Surface Area
Property Value
147A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
232
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
1
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
CONTENTS