ChemDB: Chemical Search
Download
Chemical ID: 4259847
Chemical ID:
4259847
Name [?]:
2-methyl-5-nitro-1H-indole
SMILES [?]:
Cc1cc2cc(ccc2[nH]1)N(=O)=O
InChi [?]:
InChI=1/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,3,5,2,4,6,9,10,11,12,13/E:(12,13)/CRV:11.5/rA:13nCCCCCCCCCNNOO/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;d11;d11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N2O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.11503 |
Area: | 335.065 |
Solvation: | -6.26159 |
Coulombic: | -22.1449 |
Bond Count [?]
All: | 14 |
Single: | 8 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 176.172 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.3 |
LogP (Chemaxon): | 2.42 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|