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Chemical ID: 4705388
Chemical ID:
4705388
Name [?]:
ethyl 3-chloro-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylate
SMILES [?]:
CCOC(=O)c1cn2cc(ccc2n1)Cl
InChi [?]:
InChI=1/C10H9ClN2O2/c1-2-15-10(14)8-6-13-5-7(11)3-4-9(13)12-8/h3-6H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,12,9,7,10,6,13,4,15,14,8,5,3/rA:15nCCOCOCCNCCCCCNCl/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s8s12;s6d13;s10;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9ClN2O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.11105 |
Area: | 402.503 |
Solvation: | -1.95153 |
Coulombic: | -32.2252 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 224.643 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.9 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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