Molecule

ID:640

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅N₃O₅S
Molecular Mass
383.4625
Exact Mass
383.15149192
Charge
0
InChI
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-10-6-5-9(18-10)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1
InChIKey
FSTGLKRHSQANLP-PQTSNVLCSA-N
Canonic Smiles
C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@H]1CC[C@H](N1)C(=O)N(C)C)O
Isomeric Smiles
S(C1=C(N2[C@@H]([C@H](C2=O)[C@H](O)C)[C@H]1C)C(=O)O)[C@@H]1N[C@@H](CC1)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
3.4608822
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.8944511
LogD (pH = 7.4)
-4.1434183
Log P
-3.898237
Molar Refractivity
97.7742
Polarizability
37.882397
Polar Surface Area
110.18
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.8
LOG S
-1.83
Solubility (Water)
5.64e+00 g/l
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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