Molecule

ID:62664

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O
Molecular Mass
205.2563
Exact Mass
205.12151212
Charge
0
InChI
InChI=1S/C11H15N3O/c12-11(15)9-3-1-2-8(6-9)10-7-13-4-5-14-10/h1-3,6,10,13-14H,4-5,7H2,(H2,12,15)
InChIKey
GBOUMKZMZNOCTI-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccc(c1)C1CNCCN1
Isomeric Smiles
C(=O)(c1cc(C2NCCNC2)ccc1)N
Calculated Properties
JChem
Acid pKa
14.428819
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.1033313
LogD (pH = 7.4)
-1.5440267
Log P
-0.09392635
Molar Refractivity
58.81
Polarizability
22.84345
Polar Surface Area
67.15
Rotatable Bonds
2
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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