Molecule

ID:73182

General Information
Structure
MolImage
Molecular Formula
C₁₅H₃₄N₄O₇
Molecular Mass
382.45306
Exact Mass
382.24274945
Charge
0
InChI
InChI=1S/C15H28N4O4.3H2O/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23;;;/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19);3*1H2/t9-,10+,11+,12-,13+;;;/m0.../s1
InChIKey
RFUCJKFZFXNIGB-ZBBHRWOZSA-N
Canonic Smiles
CCC([C@@H]([C@H]1[C@H](NC(=N)N)C[C@@H]([C@H]1O)C(=O)O)NC(=O)C)CC.O.O.O
Isomeric Smiles
C(=N)(N)N[C@H]1[C@@H]([C@@H]([C@H](C1)C(=O)O)O)[C@H](C(CC)CC)NC(=O)C.O.O.O
Calculated Properties
JChem
Acid pKa
4.183867
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-2.1383579
LogD (pH = 7.4)
-2.121641
Log P
-2.1214879
Molar Refractivity
94.4604
Polarizability
33.063732
Polar Surface Area
148.53
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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