Molecule

ID:3349

General Information
Structure
Molecular Formula
C₁₇H₁₉N₅O₂
Molecular Mass
325.36506
Exact Mass
325.15387487
Charge
0
InChI
InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
InChIKey
VJXSSYDSOJBUAV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cc1cnc2c(c1C)c(N)nc(n2)N)OC
Isomeric Smiles
n1c(N)nc(N)c2c(C)c(cnc12)Cc1c(OC)ccc(OC)c1
Calculated Properties
JChem
Acid pKa
16.064833
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.4268844
LogD (pH = 7.4)
2.437522
Log P
2.4376593
Molar Refractivity
95.5815
Polarizability
34.91302
Polar Surface Area
109.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.23
LOG S
-3.71
Solubility (Water)
6.40e-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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