Molecule

ID:1859

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂
Molecular Mass
259.30368
Exact Mass
259.1320768
Charge
0
InChI
InChI=1S/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/t12-/m1/s1
InChIKey
ZUYUIKKHHBEVHL-GFCCVEGCSA-N
Canonic Smiles
OC[C@H](n1cnc(c1)C(=O)N)CCc1ccccc1
Isomeric Smiles
c1n(cnc1C(=O)N)[C@@H](CO)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.898896
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1380891
LogD (pH = 7.4)
1.1422569
Log P
1.1423105
Molar Refractivity
72.547
Polarizability
27.415295
Polar Surface Area
81.14
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.86
LOG S
-2.61
Solubility (Water)
6.44e-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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