Molecule

ID:73092

General Information
Structure
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Molecular Formula
C₁₈H₂₁N₃O₆S
Molecular Mass
407.44084
Exact Mass
407.11510641
Charge
0
InChI
InChI=1S/C18H19N3O5S.H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/b3-2+;/t12-,13-,17-;/m1./s1
InChIKey
ALYUMNAHLSSTOU-CIRGZYLNSA-N
Canonic Smiles
C/C=C/C1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)[C@@H](c1ccc(cc1)O)N.O
Isomeric Smiles
[C@@H]12N(C(=C(CS1)/C=C/C)C(=O)O)C(=O)[C@H]2NC(=O)[C@@H](c1ccc(cc1)O)N.O
Calculated Properties
JChem
Acid pKa
3.5293207
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.9168022
LogD (pH = 7.4)
-2.175604
Log P
-1.9216894
Molar Refractivity
101.2731
Polarizability
38.68424
Polar Surface Area
132.96
Rotatable Bonds
5
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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