Molecule

ID:1827

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃BrN₄O₅--
Molecular Mass
445.22362
Exact Mass
444.00693154
Charge
-2
InChI
InChI=1S/C18H15BrN4O5/c19-11-4-8(9(18(27)28)6-14(24)25)3-10(15(11)26)17-22-12-2-1-7(16(20)21)5-13(12)23-17/h1-5,9,26H,6H2,(H3,20,21)(H,22,23)(H,24,25)(H,27,28)/p-2/t9-/m1/s1
InChIKey
SJMNJNRKVVVGRB-SECBINFHSA-L
Canonic Smiles
[O-]C(=O)C[C@H](c1cc(Br)c(c(c1)c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)[O-])C(=O)[O-]
Isomeric Smiles
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c1cc(cc(Br)c1[O-])[C@@H](CC(=O)[O-])C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.119257
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.5650985
LogD (pH = 7.4)
-2.680385
Log P
-0.07828358
Molar Refractivity
156.5193
Polarizability
40.238415
Polar Surface Area
183.61
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.12
LOG S
-4.26
Solubility (Water)
2.91e-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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