Molecule

ID:3463

General Information
Structure
Molecular Formula
C₁₇H₂₅N₄O₇S-
Molecular Mass
429.468
Exact Mass
429.14439516
Charge
-1
InChI
InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/t8-,11-,12-,14+/m1/s1
InChIKey
LDJWRKFRKCXUDO-PBFTVQBMSA-M
Canonic Smiles
[NH3+]CC(=O)N[C@@H](C(=O)[O-])CCCCC(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@H]2C(=O)[O-])(C)C
Isomeric Smiles
CC1(C)S[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)N2[C@@H]1C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.0926094
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-5.722612
LogD (pH = 7.4)
-7.307306
Log P
-4.243061
Molar Refractivity
133.4224
Polarizability
39.833466
Polar Surface Area
186.41
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.43
LOG S
-2.41
Solubility (Water)
1.97e+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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