Molecule

ID:2099

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₇O₇
Molecular Mass
433.37546
Exact Mass
433.13459598
Charge
0
InChI
InChI=1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m1/s1
InChIKey
SZHRIPFGZWWRKW-SECBINFHSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NC(=O)Nc1nc(N)nc(c1N)O
Isomeric Smiles
Nc1nc(O)c(N)c(NC(=O)Nc2ccc(cc2)C(=O)N[C@H](CCC(=O)O)C(=O)O)n1
Calculated Properties
JChem
Acid pKa
3.19918
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
-3.955992
LogD (pH = 7.4)
-6.785379
Log P
-0.35695073
Molar Refractivity
110.0158
Polarizability
38.627773
Polar Surface Area
242.88
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.8
LOG S
-3.12
Solubility (Water)
3.28e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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