Molecule

ID:77510

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O
Molecular Mass
177.20314
Exact Mass
177.09021199
Charge
0
InChI
InChI=1S/C9H11N3O/c13-7-8-5-10-9(11-6-8)12-3-1-2-4-12/h5-7H,1-4H2
InChIKey
KJMKROLYLRRJDN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc(nc1)N1CCCC1
Isomeric Smiles
N1(c2ncc(cn2)C=O)CCCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.95475453
LogD (pH = 7.4)
0.9548637
Log P
0.95486516
Molar Refractivity
51.2219
Polarizability
18.229626
Polar Surface Area
46.09
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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