Molecule

ID:119677

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃CaN₇O₇
Molecular Mass
525.52802
Exact Mass
525.12848709
Charge
0
InChI
InChI=1S/C21H25N7O7.Ca/c22-21-26-17-16(19(33)27-21)28(10-29)13(9-24-17)8-23-12-6-4-11(5-7-12)18(32)25-14(20(34)35)2-1-3-15(30)31;/h4-7,10,13-14,23H,1-3,8-9H2,(H,25,32)(H,30,31)(H,34,35)(H4,22,24,26,27,33);/q;+2/p-2
InChIKey
WBLGSPHVSAZTHQ-UHFFFAOYSA-L
Canonic Smiles
O=CN1C(CNc2ccc(cc2)C(=O)NC(C(=O)[O-])CCCC(=O)[O-])CNc2c1c(=O)[nH]c(n2)N.[Ca+2]
Isomeric Smiles
c12c(nc([nH]c1=O)N)NCC(N2C=O)CNc1ccc(C(=O)NC(C(=O)[O-])CCCC(=O)[O-])cc1.[Ca+2]
Calculated Properties
JChem
Acid pKa
3.2233863
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-5.320032
LogD (pH = 7.4)
-8.076078
Log P
-2.969342
Molar Refractivity
152.9372
Polarizability
44.89686
Polar Surface Area
221.21
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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