Molecule

ID:5601

General Information
Structure
Molecular Formula
C₁₄H₁₃N₃
Molecular Mass
223.27312
Exact Mass
223.11094743
Charge
0
InChI
InChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3
InChIKey
VFSVFGIODYZMOF-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)ncn2c1cccc(c1)C
Isomeric Smiles
c1(cc2c(cc1)n(cn2)c1cc(C)ccc1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5004823
LogD (pH = 7.4)
2.353333
Log P
2.4386
Molar Refractivity
79.7037
Polarizability
27.929007
Polar Surface Area
43.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.84
LOG S
-3.03
Solubility (Water)
2.08e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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