Molecule

ID:4490

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂N₄O₂
Molecular Mass
362.42498
Exact Mass
362.17427596
Charge
0
InChI
InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)
InChIKey
XZRYCTLOGNCQDG-UHFFFAOYSA-N
Canonic Smiles
OCC(NC(=O)c1ccc2c(c1)c(cn2C)c1cc2c([nH]1)nccc2)(C)C
Isomeric Smiles
O=C(NC(C)(C)CO)c1ccc2n(C)cc(c2c1)c1[nH]c2c(c1)cccn2
Calculated Properties
JChem
Acid pKa
13.913991
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.1639884
LogD (pH = 7.4)
2.1924503
Log P
2.192828
Molar Refractivity
105.2615
Polarizability
42.751312
Polar Surface Area
82.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.01
LOG S
-4.25
Solubility (Water)
2.03e-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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