Molecule

ID:3236

General Information
Structure
Molecular Formula
C₁₈H₁₉N₃O₂
Molecular Mass
309.36236
Exact Mass
309.14772686
Charge
0
InChI
InChI=1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/t15-/m1/s1
InChIKey
URGFTPMACWKJKU-OAHLLOKOSA-N
Canonic Smiles
OC[C@H](n1cnc(c1)C(=O)N)CCc1cccc2c1cccc2
Isomeric Smiles
c1n(cnc1C(=O)N)[C@@H](CO)CCc1cccc2c1cccc2
Calculated Properties
ALOGPS 2.1
Log P
2.04
LOG S
-4.09
Solubility (Water)
2.50e-02 g/l
JChem
Log P
2.1317873
Molar Refractivity
88.9972
Polarizability
34.909714
Polar Surface Area
81.14
Rotatable Bonds
6
Lipinski's Rule of Five
true
Acid pKa
13.898896
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1275659
LogD (pH = 7.4)
2.1317337
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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