Molecule

ID:44995

General Information
Structure
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Molecular Formula
C₇H₈N₄
Molecular Mass
148.16522
Exact Mass
148.07489628
Charge
0
InChI
InChI=1S/C7H8N4/c1-11-4-10-6-2-5(8)3-9-7(6)11/h2-4H,8H2,1H3
InChIKey
KMNNVCWSIWTUSL-UHFFFAOYSA-N
Canonic Smiles
Nc1cnc2c(c1)ncn2C
Isomeric Smiles
c1(cnc2c(c1)ncn2C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.19645153
LogD (pH = 7.4)
-0.1959625
Log P
-0.19595626
Molar Refractivity
42.3613
Polarizability
15.983993
Polar Surface Area
56.73
Rotatable Bonds
0
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
No Data Available
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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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