Molecule

ID:3215

General Information
Structure
Molecular Formula
C₁₆H₂₀N₄O₄S
Molecular Mass
364.4194
Exact Mass
364.12052614
Charge
0
InChI
InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1
InChIKey
PORZMUYPQKOFQY-YDHLFZDLSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)[N+](=O)[O-])CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Isomeric Smiles
C(=O)(CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.068822
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.6937097
LogD (pH = 7.4)
1.6937089
Log P
1.6937097
Molar Refractivity
95.6529
Polarizability
35.842285
Polar Surface Area
116.05
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.7
LOG S
-4.1
Solubility (Water)
2.86e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation