Molecule

ID:3310

General Information
Structure
Molecular Formula
C₉H₁₆N₄
Molecular Mass
180.25014
Exact Mass
180.13749653
Charge
0
InChI
InChI=1S/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)
InChIKey
UMZINNCUCWRLDQ-UHFFFAOYSA-N
Canonic Smiles
CCN(Cc1cnc(nc1N)C)C
Isomeric Smiles
CCN(C)Cc1cnc(C)nc1N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6172488
LogD (pH = 7.4)
0.14995798
Log P
0.6821498
Molar Refractivity
55.6519
Polarizability
20.326313
Polar Surface Area
55.04
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.46
LOG S
-1.49
Solubility (Water)
5.86e+00 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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