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CID 51391052

PubChem CID
51391052
Structure
CID 51391052_small.png
Molecular Formula
Status
Non-live
Molecular Weight
428.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51391052.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(1S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

2.1.2 InChI

InChI=1S/C18H20N8O3S/c1-8-12-16-20-15(11(4)25-10(3)13(26(28)29)9(2)21-25)22-24(16)7-19-17(12)30-14(8)18(27)23(5)6/h7,11H,1-6H3/t11-/m0/s1

2.1.3 InChIKey

HJABZGFXPDFURJ-NSHDSACASA-N

2.1.4 SMILES

CC1=C(SC2=C1C3=NC(=NN3C=N2)[C@H](C)N4C(=C(C(=N4)C)[N+](=O)[O-])C)C(=O)N(C)C

2.2 Molecular Formula

C18H20N8O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
428.5 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
428.13790770 g/mol
Property Name
Monoisotopic Mass
Property Value
428.13790770 g/mol
Property Name
Topological Polar Surface Area
Property Value
155 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
693
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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