Molecule

ID:1797

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃N₇O₆
Molecular Mass
445.42922
Exact Mass
445.17098149
Charge
0
InChI
InChI=1S/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m1/s1
InChIKey
MSTNYGQPCMXVAQ-VXGBXAGGSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@@H]1CNc2c(N1)c(=O)[nH]c(n2)N
Isomeric Smiles
Nc1nc2c(N[C@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)CN2)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
3.1998396
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
-5.3096776
LogD (pH = 7.4)
-8.080705
Log P
-3.2120814
Molar Refractivity
121.5866
Polarizability
41.3385
Polar Surface Area
207.27
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.48
LOG S
-3.19
Solubility (Water)
2.88e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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