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Chemical ID: 4908950
Chemical ID:
4908950
Name [?]:
2-phenyl-7-propyl-6-oxa-1,3,4,8-tetrazabicyclo[3.3.0]octa-2,4,7-triene
SMILES [?]:
CCCc1nn2c(nnc2o1)c3ccccc3
InChi [?]:
InChI=1/C12H12N4O/c1-2-6-10-15-16-11(13-14-12(16)17-10)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,3,13,17,12,4,7,10,8,9,5,6,11/E:(4,5)(7,8)/rA:17nCCCCNNCNNCOCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;s6d9;s4s10;s7;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N4O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37172 |
Area: | 414.893 |
Solvation: | -1.00061 |
Coulombic: | -24.2337 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 228.25 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.31 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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