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Chemical ID: 6110298
Chemical ID:
6110298
Name [?]:
10-ethyl-8-methyl-2-phenyl-3,6,9,10-tetrazabicyclo[5.3.0]deca-2,8,11-trien-5-one
SMILES [?]:
CCn1c2c(c(n1)C)NC(=O)CN=C2c3ccccc3
InChi [?]:
InChI=1/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,8,2,18,17,19,16,20,12,6,15,10,5,14,4,13,9,7,3,11/E:(5,6)(7,8)/rA:20nCCNCCCNCNCOCNCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s6;s5;s9;d10;s10;s12;s4d13;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N4O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.02507 |
Area: | 434.845 |
Solvation: | -2.84605 |
Coulombic: | -32.3479 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 268.314 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.63 |
LogP (Chemaxon): | 0.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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