Molecule

ID:5110

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅N₅OS
Molecular Mass
335.4676
Exact Mass
335.17798145
Charge
0
InChI
InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1
InChIKey
LTSUEVPGSXUJHT-OLZOCXBDSA-N
Canonic Smiles
CCCCSC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1ncnc2N
Isomeric Smiles
c1nc2c([nH]cc2CN2C[C@@H]([C@@H](O)C2)CSCCCC)c(N)n1
Calculated Properties
JChem
Acid pKa
13.4681635
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3785044
LogD (pH = 7.4)
0.38446882
Log P
1.6615998
Molar Refractivity
96.439
Polarizability
37.788185
Polar Surface Area
91.06
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.67
LOG S
-3.59
Solubility (Water)
8.61e-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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