ChemDB: Chemical Search
Download
Chemical ID: 4712605
Chemical ID:
4712605
Name [?]:
3-(2-chloroethyl)-2-oxa-5,7-diazabicyclo[4.4.0]deca-6,8,10-trien-4-one
SMILES [?]:
c1cc2c(nc1)NC(=O)C(O2)CCCl
InChi [?]:
InChI=1/C9H9ClN2O2/c10-4-3-7-9(13)12-8-6(14-7)2-1-5-11-8/h1-2,5,7H,3-4H2,(H,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,12,13,6,3,10,4,8,14,5,7,9,11/rA:14cCCCCNCNCOCOCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s3s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9ClN2O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.70206 |
Area: | 372.642 |
Solvation: | -2.61399 |
Coulombic: | -35.2087 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 212.633 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.36 |
LogP (Chemaxon): | 1.17 |
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 |
---|