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Chemical ID: 5771142
Chemical ID:
5771142
Name [?]:
9-chloro-6-ethyl-2,5-diazabicyclo[5.4.0]undeca-5,7,9,11-tetraen-3-one
SMILES [?]:
CCC1=NCC(=O)Nc2c1cc(cc2)Cl
InChi [?]:
InChI=1/C11H11ClN2O/c1-2-9-8-5-7(12)3-4-10(8)14-11(15)6-13-9/h3-5H,2,6H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,13,14,11,5,12,10,3,9,6,15,4,8,7/rA:15nCCCNCCONCCCCCCCl/rB:s1;s2;d3;s4;s5;d6;s6;s8;s3s9;d10;s11;d12;d9s13;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11ClN2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.52255 |
Area: | 384.631 |
Solvation: | -2.09322 |
Coulombic: | -26.6693 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 222.671 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.32 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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