Molecule

ID:5909

General Information
Structure
Molecular Formula
C₁₉H₂₆N₆O
Molecular Mass
354.44934
Exact Mass
354.21680948
Charge
0
InChI
InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
InChIKey
SQUNOCMDMIQIQK-OAHLLOKOSA-N
Canonic Smiles
CC[C@@H](Nc1nc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C)CO
Isomeric Smiles
OC[C@@H](CC)Nc1nc(n2ncc(C(C)C)c2n1)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.052851
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.4408765
LogD (pH = 7.4)
3.4928153
Log P
3.493523
Molar Refractivity
116.7931
Polarizability
38.63515
Polar Surface Area
87.37
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.21
LOG S
-4.43
Solubility (Water)
1.32e-02 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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