CID 39185525
PubChem CID
39185525
Structure
Molecular Formula
Status
Non-live
Molecular Weight
312.4 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
[2-[3-methyl-4-(3-phenylpropanoylamino)anilino]-2-oxoethyl]azanium
InChI=1S/C18H21N3O2/c1-13-11-15(20-18(23)12-19)8-9-16(13)21-17(22)10-7-14-5-3-2-4-6-14/h2-6,8-9,11H,7,10,12,19H2,1H3,(H,20,23)(H,21,22)/p+1
POOXQODFKITPRW-UHFFFAOYSA-O
CC1=C(C=CC(=C1)NC(=O)C[NH3+])NC(=O)CCC2=CC=CC=C2
C18H22N3O2+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
312.4 g/mol
Property Name
XLogP3-AA
Property Value
1.6
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
312.17120195 g/mol
Property Name
Monoisotopic Mass
Property Value
312.17120195 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.8 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
394
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS