p-(Bis(2-bromoethyl)amino)phenyl p-nitrobenzoate
PubChem CID: 89920
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| Compound Synonyms | 22953-44-2, BRN 3069878, 4-[bis(2-bromoethyl)amino]phenyl 4-nitrobenzoate, p-(Bis(2-bromoethyl)amino)phenyl p-nitrobenzoate, p-(Bis(2-bromoethyl)amino)phenol p-nitrobenzoate, Phenol, p-(bis(2-bromoethyl)amino)-, p-nitrobenzoate, Benzoic acid, p-nitro-, p-(bis(2-bromoethyl)amino)phenyl ester, CHEMBL3246943, DTXSID70945636 |
|---|---|
| Topological Polar Surface Area | 75.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-[bis(2-bromoethyl)amino]phenyl] 4-nitrobenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C17H16Br2N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDAIMQSEPQFQJY-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -6.186 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.061 |
| Compound Name | p-(Bis(2-bromoethyl)amino)phenyl p-nitrobenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 471.946 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 469.948 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 472.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5524246 |
| Inchi | InChI=1S/C17H16Br2N2O4/c18-9-11-20(12-10-19)14-5-7-16(8-6-14)25-17(22)13-1-3-15(4-2-13)21(23)24/h1-8H,9-12H2 |
| Smiles | C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)N(CCBr)CCBr)[N+](=O)[O-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all