Molecule

ID:790

General Information
Structure
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Molecular Formula
C₁₀H₁₅N₅
Molecular Mass
205.2596
Exact Mass
205.13274551
Charge
0
InChI
InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)
InChIKey
ICFJFFQQTFMIBG-UHFFFAOYSA-N
Canonic Smiles
N=C(NC(=N)N)NCCc1ccccc1
Isomeric Smiles
c1(CCNC(=N)NC(=N)N)ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-3.73
LogD (pH = 5.5)
-3.99
Log P
0.83
Rotatable Bonds
3
H Donor
5
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
11.97
Polar Surface Area
97.78
Polarizability
22.14
Molar Refractivity
80.72
LOG S
-2.06
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
No Data Available
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Molecule Details
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References
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Bioactivity
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