Molecule

ID:3431

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇N₅O
Molecular Mass
341.45058
Exact Mass
341.22156051
Charge
0
InChI
InChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)
InChIKey
YQPLKJCBEOVDBS-UHFFFAOYSA-N
Canonic Smiles
O=C(NC12CC3CC(C2)CC(C1)C3)NCc1ccc(cc1)NC(=N)N
Isomeric Smiles
C12CC3CC(C2)CC(C1)(C3)NC(=O)NCc1ccc(cc1)NC(=N)N
Calculated Properties
JChem
Acid pKa
14.93836
H Acceptors
4
H Donor
5
LogD (pH = 5.5)
-0.540441
LogD (pH = 7.4)
-0.42884454
Log P
1.8733908
Molar Refractivity
109.2992
Polarizability
37.422115
Polar Surface Area
103.03
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.37
LOG S
-3.87
Solubility (Water)
4.61e-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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