Molecule

ID:2677

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅N₃O₇S
Molecular Mass
439.4827
Exact Mass
439.14132116
Charge
0
InChI
InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/t11-,13-,14+,15+/m1/s1
InChIKey
USNINKBPBVKHHZ-RZFFKMDDSA-N
Canonic Smiles
O=C(N[C@H]([C@H]1N[C@H](C(S1)(C)C)C(=O)O)C(=O)OC[C@H](C(=O)O)N)Cc1ccccc1
Isomeric Smiles
CC1(C)S[C@H](N[C@H]1C(=O)O)[C@@H](NC(=O)Cc1ccccc1)C(=O)OC[C@@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.3424679
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-4.17344
LogD (pH = 7.4)
-5.1766896
Log P
-4.11155
Molar Refractivity
106.1544
Polarizability
42.80238
Polar Surface Area
168.05
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.78
LOG S
-2.83
Solubility (Water)
7.03e-01 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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