Molecule

ID:132395

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₉N₅O₃S
Molecular Mass
371.49816
Exact Mass
371.19911081
Charge
0
InChI
InChI=1S/C16H29N5O3S/c17-21-14(23)8-2-1-5-9-18-13(22)7-4-3-6-12-15-11(10-25-12)19-16(24)20-15/h11-12,15H,1-10,17H2,(H,18,22)(H,21,23)(H2,19,20,24)/t11-,12-,15-/m0/s1
InChIKey
IJJWOSAXNHWBPR-HUBLWGQQSA-N
Canonic Smiles
NNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Isomeric Smiles
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NN)NC(=O)N2
Calculated Properties
JChem
Acid pKa
12.809094
H Acceptors
4
H Donor
5
LogD (pH = 5.5)
-0.47702172
LogD (pH = 7.4)
-0.47450045
Log P
-0.47446662
Molar Refractivity
97.8171
Polarizability
38.059837
Polar Surface Area
125.35
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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