Molecule

ID:3341

General Information
Structure
Molecular Formula
C₁₇H₂₂N₄O₈S
Molecular Mass
442.44358
Exact Mass
442.11583468
Charge
0
InChI
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1
InChIKey
OAWORKDPTSAMBZ-QWHCGFSZSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CSCc1ccc(cc1)[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8060857
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-4.758216
LogD (pH = 7.4)
-6.196017
Log P
-2.9587152
Molar Refractivity
105.7524
Polarizability
40.75714
Polar Surface Area
204.64
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.44
LOG S
-3.71
Solubility (Water)
8.61e-02 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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