Molecule

ID:3360

General Information
Structure
Molecular Formula
C₁₉H₂₆N₄O₁₀S
Molecular Mass
502.49554
Exact Mass
502.13696405
Charge
0
InChI
InChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14+,15-/m1/s1
InChIKey
YWXHXYSGHBAIBL-QLFBSQMISA-N
Canonic Smiles
OC[C@H](COc1ccc(cc1)[N+](=O)[O-])SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CS[C@H](CO)COc1ccc(cc1)[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8042638
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-5.724403
LogD (pH = 7.4)
-7.1882067
Log P
-3.9573965
Molar Refractivity
117.8359
Polarizability
45.829205
Polar Surface Area
234.1
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.89
LOG S
-3.26
Solubility (Water)
2.74e-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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