Molecule

ID:4222

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₆N₆O₂
Molecular Mass
370.44874
Exact Mass
370.2117241
Charge
0
InChI
InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1
InChIKey
NDUVSANREQEDRE-CQSZACIVSA-N
Canonic Smiles
CC[C@@H](Nc1nc(NCc2ccccc2O)c2c(n1)n(cn2)C(C)C)CO
Isomeric Smiles
Oc1ccccc1CNc1c2ncn(c2nc(n1)N[C@H](CC)CO)C(C)C
Calculated Properties
JChem
Acid pKa
9.230645
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
1.9752234
LogD (pH = 7.4)
2.5593023
Log P
2.5892177
Molar Refractivity
108.1252
Polarizability
39.94336
Polar Surface Area
108.12
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.0
LOG S
-3.14
Solubility (Water)
2.68e-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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