Molecule

ID:4316

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅N₅O₂
Molecular Mass
355.4341
Exact Mass
355.20082507
Charge
0
InChI
InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1
InChIKey
HGADNQLEUZSUEJ-OAHLLOKOSA-N
Canonic Smiles
CC[C@@H](Nc1nc(OCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO
Isomeric Smiles
OC[C@@H](CC)Nc1nc2n(C(C)C)cnc2c(n1)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.000174
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.1458635
LogD (pH = 7.4)
3.2605894
Log P
3.2623336
Molar Refractivity
102.4137
Polarizability
38.883385
Polar Surface Area
85.09
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.23
LOG S
-3.32
Solubility (Water)
1.70e-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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