Molecule

ID:129695

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₅N₉O₃
Molecular Mass
355.3961
Exact Mass
355.20803571
Charge
0
InChI
InChI=1S/C13H25N9O3/c1-22-9(6-19-20-7-18-13(16)25)11(24)21-8(5-10(22)23)3-2-4-17-12(14)15/h7-9,19H,2-6H2,1H3,(H,21,24)(H4,14,15,17)(H3,16,18,20,25)/t8-,9+/m0/s1
InChIKey
PNFFUPQADHHLMN-DTWKUNHWSA-N
Canonic Smiles
NC(=NCCC[C@@H]1NC(=O)[C@H](N(C(=O)C1)C)CNN/C=N/C(=O)N)N
Isomeric Smiles
O=C1N(C)[C@@H](C(=O)N[C@H](C1)CCCN=C(N)N)CNN/C=N/C(=O)N
Calculated Properties
JChem
Acid pKa
13.440502
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-6.5086036
LogD (pH = 7.4)
-6.47204
Log P
-4.0712104
Molar Refractivity
110.0328
Polarizability
34.045597
Polar Surface Area
193.32
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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