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3-Methyl-1H-pyrrole
ID: ALA426643
Cas Number: 616-43-3
PubChem CID: 12023
Product Number: M139090, Order Now?
Max Phase: Preclinical
Molecular Formula: C5H7N
Molecular Weight: 81.12
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc[nH]c1
Standard InChI: InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
Standard InChI Key: FEKWWZCCJDUWLY-UHFFFAOYSA-N
Molfile:
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
-0.0088 0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 -0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 -0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4213 -0.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 2 0
1 4 1 0
2 5 2 0
3 6 1 0
5 6 1 0
M END
Associated Targets(non-human)
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: 81.12 | Molecular Weight (Monoisotopic): 81.0578 | AlogP: 1.32 | #Rotatable Bonds: ┄ |
Polar Surface Area: 15.79 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.57 | CX LogD: 1.57 |
Aromatic Rings: 1 | Heavy Atoms: 6 | QED Weighted: 0.48 | Np Likeness Score: -0.48 |