Molecule

ID:4107

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1
InChIKey
JLSKPBDKNIXMBS-VIFPVBQESA-N
Canonic Smiles
NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
Isomeric Smiles
N[C@@H](Cc1c2c([nH]c1)cccc2)C(=O)N
Calculated Properties
JChem
Acid pKa
15.949795
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.994071
LogD (pH = 7.4)
-0.2996021
Log P
0.36943445
Molar Refractivity
58.025
Polarizability
23.807716
Polar Surface Area
84.9
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.35
LOG S
-1.89
Solubility (Water)
2.63e+00 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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