Molecule

ID:106543

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃N₅O₂
Molecular Mass
329.39682
Exact Mass
329.185175
Charge
0
InChI
InChI=1S/C17H23N5O2/c1-24-15-10-12(9-11-5-2-3-6-13(11)15)22-16(23)14(18)7-4-8-21-17(19)20/h2-3,5-6,9-10,14H,4,7-8,18H2,1H3,(H,22,23)(H4,19,20,21)/t14-/m0/s1
InChIKey
XVHWVDFGKDNOBO-AWEZNQCLSA-N
Canonic Smiles
COc1cc(NC(=O)[C@H](CCCNC(=N)N)N)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@@H](N)CCCNC(=N)N)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
12.967682
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.950411
LogD (pH = 7.4)
-2.2553766
Log P
0.4122818
Molar Refractivity
105.1138
Polarizability
37.12218
Polar Surface Area
126.25
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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