Molecule

ID:42864

General Information
Structure
Molecular Formula
C₁₁H₁₄N₄
Molecular Mass
202.25566
Exact Mass
202.12184647
Charge
0
InChI
InChI=1S/C11H14N4/c1-8(15(2)3)13-10-5-4-9-7-12-14-11(9)6-10/h4-7H,1-3H3,(H,12,14)/b13-8+
InChIKey
TYSYDVONXHQGKX-MDWZMJQESA-N
Canonic Smiles
C/C(=N\c1ccc2c(c1)[nH]nc2)/N(C)C
Isomeric Smiles
N(=C(\N(C)C)/C)/c1cc2[nH]ncc2cc1
Calculated Properties
JChem
Acid pKa
13.139802
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8292763
LogD (pH = 7.4)
-0.67567545
Log P
0.9512842
Molar Refractivity
63.418
Polarizability
23.869555
Polar Surface Area
44.28
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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