Molecule

ID:6049

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₅O₂
Molecular Mass
325.36506
Exact Mass
325.15387487
Charge
0
InChI
InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
InChIKey
JCDXXNIRWRRGBX-UHFFFAOYSA-N
Canonic Smiles
CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c1ncnc2N
Isomeric Smiles
CCCCn1c2ncnc(c2nc1Cc1cc2OCOc2cc1)N
Calculated Properties
JChem
Acid pKa
18.59576
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.3992536
LogD (pH = 7.4)
2.5940266
Log P
2.5972004
Molar Refractivity
90.2991
Polarizability
34.4479
Polar Surface Area
88.08
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.94
LOG S
-3.2
Solubility (Water)
2.04e-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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