Molecule

ID:2948

General Information
Structure
Molecular Formula
C₁₉H₂₅N₅O₂S
Molecular Mass
387.4991
Exact Mass
387.17289607
Charge
0
InChI
InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1
InChIKey
NQABUEUFRXDDFI-AWEZNQCLSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)NC(=O)C1CCCC1
Isomeric Smiles
C1(CCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2c(s1)cccc2
Calculated Properties
JChem
Acid pKa
12.681306
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.14456946
LogD (pH = 7.4)
-0.14046173
Log P
1.9905694
Molar Refractivity
114.3331
Polarizability
41.284515
Polar Surface Area
120.96
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.21
LOG S
-3.9
Solubility (Water)
4.87e-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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