Molecule

ID:67417

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃
Molecular Mass
199.25172
Exact Mass
199.11094743
Charge
0
InChI
InChI=1S/C12H13N3/c1-2-4-11(5-3-1)15-12-6-7-13-8-10(12)9-14-15/h1-5,9,13H,6-8H2
InChIKey
RPKPHRFHSJZLOR-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)n1ncc2c1CCNC2
Isomeric Smiles
C1c2c(CCN1)n(nc2)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5359999
LogD (pH = 7.4)
0.09315594
Log P
1.3486013
Molar Refractivity
60.9652
Polarizability
23.675507
Polar Surface Area
29.85
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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