Molecule

ID:4019

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₄O₃S
Molecular Mass
356.39894
Exact Mass
356.09431139
Charge
0
InChI
InChI=1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1
InChIKey
ZFGIPRHDRFOMFO-LBPRGKRZSA-N
Canonic Smiles
O=C(Nc1cc2cccnc2c2c1cccn2)CSC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CSCC(=O)Nc1cc2c(nccc2)c2c1cccn2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1238444
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.5411205
LogD (pH = 7.4)
-1.5036286
Log P
-1.4957854
Molar Refractivity
95.2267
Polarizability
39.0699
Polar Surface Area
118.2
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.86
LOG S
-4.02
Solubility (Water)
3.43e-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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