Molecule

ID:135640

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇CaN₇O₆
Molecular Mass
484.42285419
Exact Mass
484.10339647
Charge
0
InChI
InChI=1S/C19H19N7O6.Ca/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/q;+2/p-2/t12-;/m0./s1/i5+1,6+1,12+1,13+1,18+1;
InChIKey
KRPUUUJWTZKSOK-UEWWCEIMSA-L
Canonic Smiles
[O-][13C](=O)[13CH2][13CH2][13C@@H]([13C](=O)[O-])NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N.[Ca+2]
Isomeric Smiles
c1cc(ccc1C(=O)N[13C@@H]([13CH2][13CH2][13C](=O)[O-])[13C](=O)[O-])NCc1cnc2c(n1)c(=O)[nH]c(n2)N.[Ca+2]
Calculated Properties
JChem
Acid pKa
3.37532
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
-4.4567833
LogD (pH = 7.4)
-7.4446125
Log P
-1.2033796
Molar Refractivity
133.1188
Polarizability
40.040623
Polar Surface Area
214.65
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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