Molecule

ID:3216

General Information
Structure
Molecular Formula
C₁₄H₂₁N₃O₆S
Molecular Mass
359.39804
Exact Mass
359.11510641
Charge
0
InChI
InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9+,11-/m0/s1
InChIKey
MIFYHUACUWQUKT-QSKNDCFUSA-N
Canonic Smiles
O=C(N[C@@H]1C(=O)N2[C@H]1SC([C@H]2C(=O)O)(C)C)CCC[C@@H](C(=O)O)N
Isomeric Smiles
CC1(C)S[C@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2[C@@H]1C(=O)O
Calculated Properties
JChem
Acid pKa
1.8342174
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-5.1629453
LogD (pH = 7.4)
-6.624511
Log P
-3.3928711
Molar Refractivity
83.0509
Polarizability
33.33548
Polar Surface Area
150.03
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.43
LOG S
-1.6
Solubility (Water)
8.96e+00 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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