Molecule

ID:3753

General Information
Structure
Molecular Formula
C₁₆H₂₉N₃O₆S
Molecular Mass
391.48296
Exact Mass
391.17770666
Charge
0
InChI
InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12+/m0/s1
InChIKey
HXJDWCWJDCOHDG-NWDGAFQWSA-N
Canonic Smiles
CCCCCCSC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Isomeric Smiles
CCCCCCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
1.8122584
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.0296965
LogD (pH = 7.4)
-5.5754128
Log P
-2.3790438
Molar Refractivity
96.8907
Polarizability
38.378784
Polar Surface Area
158.82
Rotatable Bonds
15
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.31
LOG S
-4.33
Solubility (Water)
2.00e-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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