SID516984

ID: ALA1992049

Chembl Id: CHEMBL1992049

PubChem CID: 385837

Max Phase: Preclinical

Molecular Formula: C5H9N3O5

Molecular Weight: 191.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1(O[N+](=O)[O-])CN([N+](=O)[O-])C1

Standard InChI:  InChI=1S/C5H9N3O5/c1-2-5(13-8(11)12)3-6(4-5)7(9)10/h2-4H2,1H3

Standard InChI Key:  YBNAPOXGHFUUGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1992049

   (3-Ethyl-1-nitroazetidin-3-yl) nitrate

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: 191.14

Molecular Weight (Monoisotopic): 191.0542

AlogP: -0.15

#Rotatable Bonds: 4

Polar Surface Area: 98.75

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.37

CX LogD: 0.37

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.45

Np Likeness Score: 0.08

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays