Molecule

ID:4660

General Information
Structure
Molecular Formula
C₁₇H₁₉N₃O₂S
Molecular Mass
329.41666
Exact Mass
329.11979786
Charge
0
InChI
InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
InChIKey
UDFXWCLBONUMNA-CYBMUJFWSA-N
Canonic Smiles
NC1=N[C@H](COc2ccc3c(c2)CNCC3)COc2c1scc2
Isomeric Smiles
C1Oc2c(C(=N[C@@H]1COc1ccc3CCNCc3c1)N)scc2
Calculated Properties
JChem
Acid pKa
17.213785
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.6394024
LogD (pH = 7.4)
0.22237809
Log P
2.0031295
Molar Refractivity
90.3764
Polarizability
34.666824
Polar Surface Area
68.87
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.77
LOG S
-4.25
Solubility (Water)
1.86e-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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