Molecule

ID:127996

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁N₅O₅
Molecular Mass
303.31494
Exact Mass
303.1542688
Charge
0
InChI
InChI=1S/C6H14N4O2.C5H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3(6-4)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2H2,(H,6,7)(H,8,9)/t4-;/m0./s1
InChIKey
UYCAGRPOUWSBIQ-WCCKRBBISA-N
Canonic Smiles
OC(=O)[C@H](CCCN=C(N)N)N.O=C1CCC(N1)C(=O)O
Isomeric Smiles
O=C(O)C1NC(=O)CC1.O=C(O)[C@@H](N)CCCN=C(N)N
Calculated Properties
JChem
Acid pKa
2.4113517
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-6.121015
LogD (pH = 7.4)
-4.898996
Log P
-3.2397373
Molar Refractivity
43.6303
Polarizability
16.904032
Polar Surface Area
127.72
Rotatable Bonds
6
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
No Data Available
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Molecule Details
References
Bioactivity
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