Molecule

ID:4174

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₅O₂
Molecular Mass
313.35436
Exact Mass
313.15387487
Charge
0
InChI
InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1
InChIKey
XMFJTCGUDFSWSW-INIZCTEOSA-N
Canonic Smiles
OCC1=Nc2c(N[C@@]1(C)CCc1ccccc1)nc([nH]c2=O)N
Isomeric Smiles
[nH]1c(=O)c2N=C(CO)[C@@](CCc3ccccc3)(C)Nc2nc1N
Calculated Properties
JChem
Acid pKa
10.924433
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
1.2104939
LogD (pH = 7.4)
1.2163041
Log P
1.2164954
Molar Refractivity
96.2841
Polarizability
32.54507
Polar Surface Area
112.1
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.63
LOG S
-3.25
Solubility (Water)
1.76e-01 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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