Molecule

ID:2484

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₃O₃+
Molecular Mass
324.35382
Exact Mass
324.13481645
Charge
1
InChI
InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m0/s1
InChIKey
VLIGBVLLNSWVMI-INIZCTEOSA-O
Canonic Smiles
N#[N+]CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Isomeric Smiles
N(C(=O)OCc1ccccc1)[C@H](C(=O)C[N+]#N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
7.7262416
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5909688
LogD (pH = 7.4)
3.426097
Log P
3.5935354
Molar Refractivity
109.7148
Polarizability
34.353714
Polar Surface Area
83.55
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.46
LOG S
-4.54
Solubility (Water)
1.03e-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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