ChemDB: Chemical Search
Download
Chemical ID: 4910009
Chemical ID:
4910009
Name [?]:
None
SMILES [?]:
COc1cc2c(cc1O)-c3c(cno3)CCC2
InChi [?]:
InChI=1/C13H13NO3/c1-16-12-5-8-3-2-4-9-7-14-17-13(9)10(8)6-11(12)15/h5-7,15H,2-4H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,15,4,7,12,5,11,6,8,3,10,13,9,2,14/rA:17nCOCCCCCCOCCCNOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s11;d12;s10s13;s11;s15;s5s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.12955 |
Area: | 387.603 |
Solvation: | -4.56052 |
Coulombic: | -26.304 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 231.247 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.81 |
LogP (Chemaxon): | 2.29 |
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 |
---|