Molecule

ID:135497

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₄CaN₂O₁₁
Molecular Mass
494.54736
Exact Mass
494.1788509
Charge
0
InChI
InChI=1S/2C9H17NO5.Ca.H2O/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;1H2/q;;+2;/p-2/t2*7-;;/m00../s1
InChIKey
KUKRZUPDYACRAM-GXIDORRSSA-L
Canonic Smiles
OCC([C@H](C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O)O)(C)C.O
Isomeric Smiles
CC(C)(CO)[C@H](C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O.O
Calculated Properties
JChem
Acid pKa
12.379978
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-2.8912
LogD (pH = 7.4)
-2.8912046
Log P
-2.8912
Molar Refractivity
101.167
Polarizability
43.33774
Polar Surface Area
191.72
Rotatable Bonds
16
Lipinski's Rule of Five
false
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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