Molecule

ID:2763

General Information
Structure
Molecular Formula
C₁₈H₁₉N₅O₂
Molecular Mass
337.37576
Exact Mass
337.15387487
Charge
0
InChI
InChI=1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-
InChIKey
WNDJHUNKXPAREB-PLNGDYQASA-N
Canonic Smiles
COc1ccc(cc1/C=C\c1cnc2c(c1C)c(N)nc(n2)N)OC
Isomeric Smiles
c12c(nc(nc1ncc(c2C)/C=C\c1c(ccc(c1)OC)OC)N)N
Calculated Properties
JChem
Acid pKa
16.062822
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.6752582
LogD (pH = 7.4)
2.685573
Log P
2.6857061
Molar Refractivity
101.2991
Polarizability
36.736477
Polar Surface Area
109.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.65
LOG S
-4.09
Solubility (Water)
2.73e-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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