Molecule

ID:63063

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃
Molecular Mass
163.21962
Exact Mass
163.11094743
Charge
0
InChI
InChI=1S/C9H13N3/c1-3-11-9(12-4-1)6-8-2-5-10-7-8/h1,3-4,8,10H,2,5-7H2
InChIKey
JOTVARMUVBKFSM-UHFFFAOYSA-N
Canonic Smiles
C1NCC(C1)Cc1ncccn1
Isomeric Smiles
c1(ncccn1)CC1CNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.9505012
LogD (pH = 7.4)
-2.7426984
Log P
0.4151914
Molar Refractivity
47.6754
Polarizability
18.466103
Polar Surface Area
37.81
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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