Molecule

ID:134224

General Information
Structure
MolImage
Molecular Formula
C₄₄H₄₆CaN₄O₁₈
Molecular Mass
958.93004
Exact Mass
958.24330163
Charge
0
InChI
InChI=1S/2C22H24N2O9.Ca/c2*1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h2*4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);/q;;+2/p-2/t2*12?,13-,14+,17+,21-,22+;/m11./s1
InChIKey
KIPLYOUQVMMOHB-JOFVZRTQSA-L
Canonic Smiles
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)C1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)[O-])C.CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)C1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)[O-])C.[Ca+2]
Isomeric Smiles
C[C@]1(c2cccc(c2C(=O)C2=C([C@]3([C@@H]([C@H](C12)O)[C@@H](C(=C(C3=O)C(=O)N)[O-])N(C)C)O)O)O)O.C[C@]1(c2cccc(c2C(=O)C2=C([C@]3([C@@H]([C@H](C12)O)[C@@H](C(=C(C3=O)C(=O)N)[O-])N(C)C)O)O)O)O.[Ca+2]
Calculated Properties
JChem
Acid pKa
0.24295226
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-5.5841894
LogD (pH = 7.4)
-7.485068
Log P
-4.5983834
Molar Refractivity
125.9485
Polarizability
43.595413
Polar Surface Area
204.68
Rotatable Bonds
4
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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