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Chemical ID: 5805209
Chemical ID:
5805209
Name [?]:
3-methyl-2-propanoyl-2,6-diazabicyclo[5.4.0]undeca-8,10,12-trien-5-one
SMILES [?]:
CCC(=O)N1c2ccccc2NC(=O)CC1C
InChi [?]:
InChI=1/C13H16N2O2/c1-3-13(17)15-9(2)8-12(16)14-10-6-4-5-7-11(10)15/h4-7,9H,3,8H2,1-2H3,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,17,2,9,8,10,7,15,16,11,6,13,3,12,5,14,4/rA:17cCCCONCCCCCCNCOCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;s12;d13;s13;s5s15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.07543 |
Area: | 396.694 |
Solvation: | -2.84193 |
Coulombic: | -35.2678 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 232.278 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.01 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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