Molecule

ID:5212

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇N₃O₂S
Molecular Mass
349.49088
Exact Mass
349.18239812
Charge
0
InChI
InChI=1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1
InChIKey
OCZKGSPGDOPDAI-LZWOXQAQSA-N
Canonic Smiles
CSCC[C@@H](C(=O)Nc1ccncc1)NC(=O)[C@@H]1CC[C@@H](CC1)C
Isomeric Smiles
O=C([C@@H]1CC[C@H](C)CC1)N[C@@H](CCSC)C(=O)Nc1ccncc1
Calculated Properties
JChem
Acid pKa
12.396322
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1938584
LogD (pH = 7.4)
2.5021358
Log P
2.5087144
Molar Refractivity
98.901
Polarizability
38.10813
Polar Surface Area
71.09
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.15
LOG S
-4.64
Solubility (Water)
7.98e-03 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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