SCS-C008107
lansai F
Pathway: Alkaloids | Amino acids and Peptides
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Drug-likeness (Lipinski Ro5)
Molecular Weight
230.2 Da
Threshold ≤ 500
ALogP
0.14
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H10N2O3
Molecular Weight:
230.2230 Da
SMILES:
CN1C(=O)C(=O)N/C(=C/c2ccccc2)C1=O
InChIKey:
BZCDIKDSNZMXTO-VQHVLOKHSA-N
InChI:
InChI=1S/C12H10N2O3/c1-14-11(16)9(13-10(15)12(14)17)7-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,15)/b9-7+
Calculated Properties
ALogP:
0.142 lipophilicity
TPSA:
66.48 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.0833 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008107
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.