An official website of the United States government

CID 91820535

PubChem CID
91820535
Structure
CID 91820535_small.png
Molecular Formula
Status
Non-live
Molecular Weight
348.33 g/mol
Dates
  • Create:
    2015-07-17

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 91820535.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C16H18N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h8,14,18H,4-5H2,1-3H3,(H2,17,22)/t8-,14-,16+/m0/s1

2.1.2 InChIKey

GQQYVOBDDVPXAW-OCDRQSPJSA-N

2.1.3 SMILES

CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C]2COC(=O)N)OC)N4)OC

2.2 Molecular Formula

C16H18N3O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
348.33 g/mol
Property Name
XLogP3
Property Value
0.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
348.11956030 g/mol
Property Name
Monoisotopic Mass
Property Value
348.11956030 g/mol
Property Name
Topological Polar Surface Area
Property Value
130 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
772
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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