Molecule

ID:38240

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClN₃O
Molecular Mass
189.64268
Exact Mass
189.0668897
Charge
0
InChI
InChI=1S/C7H11N3O.ClH/c1-2-4-8-6(3-1)7-10-9-5-11-7;/h5-6,8H,1-4H2;1H
InChIKey
LOJUTGVREHPKTL-UHFFFAOYSA-N
Canonic Smiles
C1CCC(NC1)c1nnco1.Cl
Isomeric Smiles
c1(nnco1)C1NCCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9870967
LogD (pH = 7.4)
-0.5402485
Log P
-0.35147676
Molar Refractivity
41.4459
Polarizability
15.467967
Polar Surface Area
50.95
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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