Molecule

ID:131856

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₃N₅O₆S
Molecular Mass
483.58162
Exact Mass
483.2151548
Charge
0
InChI
InChI=1S/C19H29N5O4S.C2H4O2/c1-12(20)18(27)22-11-16(25)23-15(10-13-6-4-3-5-7-13)19(28)24-14(17(21)26)8-9-29-2;1-2(3)4/h3-7,12,14-15H,8-11,20H2,1-2H3,(H2,21,26)(H,22,27)(H,23,25)(H,24,28);1H3,(H,3,4)/t12-,14+,15+;/m1./s1
InChIKey
NXZJEQONDQLTQF-WEMUQIOZSA-N
Canonic Smiles
CC(=O)O.CSCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](N)C
Isomeric Smiles
C[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)N)N.CC(=O)O
Calculated Properties
JChem
Acid pKa
12.116523
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-3.712189
LogD (pH = 7.4)
-2.0233204
Log P
-1.2562205
Molar Refractivity
111.4255
Polarizability
43.7375
Polar Surface Area
156.41
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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