Molecule

ID:117770

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c12-9-3-1-2-8(6-9)11(16)14-5-4-13-10(15)7-14/h1-3,6H,4-5,7,12H2,(H,13,15)
InChIKey
ZCSSMKQLPZOTNL-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)C(=O)c1cccc(c1)N
Isomeric Smiles
N1(C(=O)c2cc(N)ccc2)CC(=O)NCC1
Calculated Properties
JChem
Acid pKa
13.984079
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8365368
LogD (pH = 7.4)
-0.8345218
Log P
-0.8344959
Molar Refractivity
60.4647
Polarizability
22.178808
Polar Surface Area
75.43
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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