Molecule

ID:4899

General Information
Structure
Molecular Formula
C₂₀H₁₉N₅O₃
Molecular Mass
377.39656
Exact Mass
377.14878949
Charge
0
InChI
InChI=1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)
InChIKey
YENZSPIOXMNEFF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Nc2ncc3c(n2)n(cc3)c2ccccn2)cc(c1OC)OC
Isomeric Smiles
COc1cc(cc(c1OC)OC)Nc1nc2c(cn1)ccn2c1ccccn1
Calculated Properties
JChem
Acid pKa
13.242348
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.8050377
LogD (pH = 7.4)
2.4873106
Log P
2.5136
Molar Refractivity
114.7334
Polarizability
40.07531
Polar Surface Area
83.32
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.19
LOG S
-3.89
Solubility (Water)
4.88e-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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