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CID 25387824

PubChem CID
25387824
Structure
CID 25387824_small.png
Molecular Formula
Status
Non-live
Molecular Weight
301.4 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25387824.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxyphenyl)acetamide

2.1.2 InChI

InChI=1S/C18H23NO3/c20-15-4-2-1-3-14(15)19-16(21)10-17-6-12-5-13(7-17)9-18(22,8-12)11-17/h1-4,12-13,20,22H,5-11H2,(H,19,21)/t12-,13+,17?,18?

2.1.3 InChIKey

GJJLUPVJMCHPTO-NLKGSNSHSA-N

2.1.4 SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)O)CC(=O)NC4=CC=CC=C4O

2.2 Molecular Formula

C18H23NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
301.4 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
301.16779360 g/mol
Property Name
Monoisotopic Mass
Property Value
301.16779360 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.6 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
449
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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