SID22412805

ID: ALA1447697

Chembl Id: CHEMBL1447697

PubChem CID: 4104905

Max Phase: Preclinical

Molecular Formula: C11H11N3O7

Molecular Weight: 297.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1NC(C)=O

Standard InChI:  InChI=1S/C11H11N3O7/c1-3-21-11(16)7-4-9(13(17)18)10(14(19)20)5-8(7)12-6(2)15/h4-5H,3H2,1-2H3,(H,12,15)

Standard InChI Key:  KYIOKAUDHIQKBS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1447697

   Ethyl 2-acetamido-4,5-dinitrobenzoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 297.22

Molecular Weight (Monoisotopic): 297.0597

AlogP: 1.64

#Rotatable Bonds: 5

Polar Surface Area: 141.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.82

CX Basic pKa: ┄

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.49

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays