(E)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoic acid
Formula:C13H15NO2Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoic acid |
| MolecularFormula | C13H15NO2Cl2 |
| Smiles | OC(/C=C/c(cccc1)c1N(CCCl)CCCl)=O |
| InChI | InChI=1S/C13H15Cl2NO2/c14-7-9-16(10-8-15)12-4-2-1-3-11(12)5-6-13(17)18/h1-6H,7-10H2,(H,17,18) |
| InChIK | UIDZRHZSGQXZDV-UHFFFAOYSA-N |
| TotalMolweight | 288.173 |
| Molweight | 288.173 |
| MonoisotopicMass | 287.047983 |
| CLogP | 2.6415 |
| CLogS | -3.437 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 220.04 |
| Relative PSA | 0.13493 |
| PolarSurfaceArea | 40.54 |
| Druglikeness | 4.4215 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 7 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoic acid | 2 - (E)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoic acid
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