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Chemical ID: 5786443
Chemical ID:
5786443
Name [?]:
2,6-diethyl-2,6-diazabicyclo[5.4.0]undeca-7,9,11-trien-3-one
SMILES [?]:
CCN1CCC(=O)N(c2c1cccc2)CC
InChi [?]:
InChI=1/C13H18N2O/c1-3-14-10-9-13(16)15(4-2)12-8-6-5-7-11(12)14/h5-8H,3-4,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,15,12,13,11,14,5,4,10,9,6,3,8,7/rA:16cCCNCCCONCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s3s9;d10;s11;d12;d9s13;s8;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N2O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.13128 |
Area: | 384.706 |
Solvation: | -2.48636 |
Coulombic: | -21.9775 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 218.295 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.09 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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