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CID 96024296

PubChem CID
96024296
Structure
CID 96024296_small.png
Molecular Formula
Status
Non-live
Molecular Weight
243.31 g/mol
Dates
  • Create:
    2015-12-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 96024296.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-7,8-dimethyl-1-(tetrazol-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline

2.1.2 InChI

InChI=1S/C13H17N5/c1-9-3-4-11-5-6-14-12(13(11)10(9)2)7-18-8-15-16-17-18/h3-4,8,12,14H,5-7H2,1-2H3/t12-/m0/s1

2.1.3 InChIKey

ZXVDRAHIDVRVQA-LBPRGKRZSA-N

2.1.4 SMILES

CC1=C(C2=C(CCN[C@H]2CN3C=NN=N3)C=C1)C

2.2 Molecular Formula

C13H17N5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
243.31 g/mol
Property Name
XLogP3-AA
Property Value
1.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
243.14839556 g/mol
Property Name
Monoisotopic Mass
Property Value
243.14839556 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.6 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
285
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