Molecule

ID:2498

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃BrN₄O₇
Molecular Mass
487.30182
Exact Mass
486.0750111
Charge
0
InChI
InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m1/s1
InChIKey
IYAWTDCWUJJPHZ-CYBMUJFWSA-N
Canonic Smiles
BrCC(=O)NCCC(=O)N[C@@H](C(=O)NCCc1ccc(cc1)NC(=O)C(=O)O)CO
Isomeric Smiles
OC[C@@H](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
2.7920685
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-3.9728136
LogD (pH = 7.4)
-4.819721
Log P
-1.3250338
Molar Refractivity
109.4688
Polarizability
41.484035
Polar Surface Area
173.93
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.25
LOG S
-3.95
Solubility (Water)
5.45e-02 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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