Molecule

ID:62147

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁N₃OS
Molecular Mass
315.43314
Exact Mass
315.14053331
Charge
0
InChI
InChI=1S/C17H21N3OS/c1-12-16(3-2-6-18-12)21-17-5-4-13-7-20(9-15(13)17)8-14-10-22-11-19-14/h2-3,6,10-11,13,15,17H,4-5,7-9H2,1H3/t13-,15+,17+/m0/s1
InChIKey
KBLFIVJVWWKJHI-YSVLISHTSA-N
Canonic Smiles
Cc1ncccc1O[C@@H]1CC[C@@H]2[C@H]1CN(C2)Cc1ncsc1
Isomeric Smiles
N1(C[C@H]2[C@H](Oc3c(nccc3)C)CC[C@H]2C1)Cc1ncsc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.62199634
LogD (pH = 7.4)
1.287524
Log P
1.6741807
Molar Refractivity
86.8351
Polarizability
34.041756
Polar Surface Area
38.25
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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