Molecule
ID:44418
General Information
Molecular Formula
C₆H₇ClN₄
Molecular Mass
170.59958
Exact Mass
170.03592392
Charge
0
InChI
InChI=1S/C6H7ClN4/c7-5-3-4(1-2-10-5)6(8)11-9/h1-3H,9H2,(H2,8,11)
InChIKey
MRYFCMRKCMVGHH-UHFFFAOYSA-N
Canonic Smiles
NNC(=N)c1ccnc(c1)Cl
Isomeric Smiles
C(=N)(c1cc(ncc1)Cl)NN
Calculated Properties
JChem
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.1178257
LogD (pH = 7.4)
-1.2738252
Log P
0.26862136
Molar Refractivity
66.4166
Polarizability
16.514137
Polar Surface Area
74.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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