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Chemical ID: 4721805
Chemical ID:
4721805
Name [?]:
6-hexanoyl-2,6-diazabicyclo[5.4.0]undeca-7,9,11-trien-3-one
SMILES [?]:
CCCCCC(=O)N1CCC(=O)Nc2c1cccc2
InChi [?]:
InChI=1/C15H20N2O2/c1-2-3-4-9-15(19)17-11-10-14(18)16-12-7-5-6-8-13(12)17/h5-8H,2-4,9-11H2,1H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,18,17,19,16,5,10,9,14,15,11,6,13,8,12,7/rA:19nCCCCCCONCCCONCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s11;s13;s8s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20N2O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.60896 |
Area: | 460.735 |
Solvation: | -2.90943 |
Coulombic: | -35.9464 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 260.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.25 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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