Molecule

ID:51291

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄
Molecular Mass
152.19698
Exact Mass
152.1061964
Charge
0
InChI
InChI=1S/C7H12N4/c1-2-10-11-6(1)7-5-8-3-4-9-7/h1-2,7-9H,3-5H2,(H,10,11)
InChIKey
SANLPMMCLNQJPP-UHFFFAOYSA-N
Canonic Smiles
C1NCCNC1c1cc[nH]n1
Isomeric Smiles
c1(n[nH]cc1)C1NCCNC1
Calculated Properties
JChem
Acid pKa
14.371943
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.22501
LogD (pH = 7.4)
-1.5519578
Log P
-0.40672153
Molar Refractivity
42.9719
Polarizability
16.821678
Polar Surface Area
52.74
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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