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Chemical ID: 3880023
Chemical ID:
3880023
Name [?]:
ethyl 4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylate
SMILES [?]:
CCOC(=O)c1cn2ccc(cc2n1)C
InChi [?]:
InChI=1/C11H12N2O2/c1-3-15-11(14)9-7-13-5-4-8(2)6-10(13)12-9/h4-7H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,10,9,12,7,11,6,13,4,14,8,5,3/rA:15nCCOCOCCNCCCCCNC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s8s12;s6d13;s11;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12N2O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.71785 |
Area: | 391.438 |
Solvation: | -2.0681 |
Coulombic: | -31.7264 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 204.225 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.72 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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