Molecule

ID:105414

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅N₃O₇S
Molecular Mass
403.4506
Exact Mass
403.14132116
Charge
0
InChI
InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1
InChIKey
RXDALBZNGVATNY-CWLIKTDRSA-N
Canonic Smiles
N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O
Isomeric Smiles
O=C(O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](c3ccccc3)N)[C@H]2SC1(C)C.O.O.O
Calculated Properties
JChem
Acid pKa
3.2380536
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.0056438
LogD (pH = 7.4)
-2.2605202
Log P
-2.0066502
Molar Refractivity
87.5235
Polarizability
34.874416
Polar Surface Area
112.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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