Molecule

ID:1034

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃N₃O₃S
Molecular Mass
325.42642
Exact Mass
325.14601261
Charge
0
InChI
InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1
InChIKey
BWWVAEOLVKTZFQ-ISVUSNJMSA-N
Canonic Smiles
OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)/N=C/N1CCCCCC1
Isomeric Smiles
S1[C@H]2N([C@H](C1(C)C)C(=O)O)C(=O)[C@H]2/N=C/N1CCCCCC1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.66
LogD (pH = 5.5)
-0.55
Log P
-0.55
Rotatable Bonds
2
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.30
Polar Surface Area
73.21
Polarizability
34.17
Molar Refractivity
84.31
LOG S
-4.35
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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