Molecule

ID:72586

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₁CaN₇O₁₂
Molecular Mass
601.57784
Exact Mass
601.16566045
Charge
0
InChI
InChI=1S/C20H23N7O7.Ca.5H2O/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;;;;;;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);;5*1H2/q;+2;;;;;/p-2/t12?,13-;;;;;;/m0....../s1
InChIKey
NPPBLUASYYNAIG-ZIGBGYJWSA-L
Canonic Smiles
O=CN1C(CNc2ccc(cc2)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CNc2c1c(=O)nc([nH]2)N.O.O.O.O.O.[Ca+2]
Isomeric Smiles
n1c([nH]c2c(c1=O)N(C(CN2)CNc1ccc(cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C=O)N.[Ca+2].O.O.O.O.O
Calculated Properties
JChem
Acid pKa
3.2672794
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
-6.2633014
LogD (pH = 7.4)
-8.90289
Log P
-2.846294
Molar Refractivity
148.1362
Polarizability
43.079628
Polar Surface Area
221.21
Rotatable Bonds
9
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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