Structure

InChI Key LIRCDOVJWUGTMW-ZWNOBZJWSA-N
Smile O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChI
InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/t10-,13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16Cl2N2O8
Molecular Weight 423.2
AlogP 1.32
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 156.07
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEBI 3606
ChEMBL CHEMBL1201281
DrugBank DB07565
DrugCentral 4653
EPA CompTox DTXSID8048155
FDA SRS ZCX619U9A1
KEGG C11727
PDB CL8
SureChEMBL SCHEMBL12495640
ZINC ZINC000001532336