Molecule

ID:6396

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₅O₄S
Molecular Mass
375.40228
Exact Mass
375.10012505
Charge
0
InChI
InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)
InChIKey
ODFHGIPNGIAMDK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)N=[N+]=[N-])NC1C(=O)N2C1SC(C2C(=O)O)(C)C
Isomeric Smiles
S1C2N(C(C1(C)C)C(=O)O)C(=O)C2NC(=O)C(N=[N+]=[N-])c1ccccc1
Calculated Properties
JChem
Polarizability
35.687977
Polar Surface Area
116.14
Rotatable Bonds
5
Lipinski's Rule of Five
true
Acid pKa
3.2919872
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.0835792
LogD (pH = 7.4)
-2.3511596
Log P
1.185864
Molar Refractivity
92.1585
ALOGPS 2.1
Solubility (Water)
6.11e-01 g/l
Log P
2.32
LOG S
-2.79
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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