Molecule

ID:3185

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂Se
Molecular Mass
257.1479
Exact Mass
257.99074857
Charge
0
InChI
InChI=1S/C9H10N2O2Se/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6,11H,3,10H2,(H,12,13)/t6-/m0/s1
InChIKey
RKIAGDNYTCWCNV-LURJTMIESA-N
Canonic Smiles
OC(=O)[C@H](Cc1c[nH]c2c1[se]cc2)N
Isomeric Smiles
N[C@@H](Cc1c[nH]c2cc[se]c12)C(=O)O
Calculated Properties
JChem
Acid pKa
1.3874233
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.4195817
LogD (pH = 7.4)
-2.4221623
Log P
-2.4181423
Molar Refractivity
58.9436
Polarizability
18.406288
Polar Surface Area
76.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.84
LOG S
-1.09
Solubility (Water)
2.12e+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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