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Chemical ID: 5220621
Chemical ID:
5220621
Name [?]:
8-methyl-10-phenyl-6,7-diazabicyclo[4.4.0]deca-2,4,7,10-tetraen-9-one
SMILES [?]:
Cc1c(=O)c(c2ccccn2n1)c3ccccc3
InChi [?]:
InChI=1/C15H12N2O/c1-11-15(18)14(12-7-3-2-4-8-12)13-9-5-6-10-17(13)16-11/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,8,9,14,18,7,10,2,13,6,5,3,12,11,4/E:(3,4)(7,8)/rA:18nCCCOCCCCCCNNCCCCCC/rB:s1;s2;d3;s3;d5;s6;d7;s8;d9;s6s10;d2s11;s5;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N2O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.07795 |
Area: | 404.388 |
Solvation: | -2.03175 |
Coulombic: | -15.4055 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 236.269 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.63 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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