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Chemical ID: 4949599
Chemical ID:
4949599
Name [?]:
5-phenyl-3H-1,3,4-oxadiazine-2,6-dione
SMILES [?]:
c1ccc(cc1)c2c(=O)oc(=O)[nH]n2
InChi [?]:
InChI=1/C9H6N2O3/c12-8-7(10-11-9(13)14-8)6-4-2-1-3-5-6/h1-5H,(H,11,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,7,8,11,14,13,9,12,10/E:(2,3)(4,5)/rA:14nCCCCCCCCOOCONN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s11;d7s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6N2O3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.77716 |
Area: | 343.324 |
Solvation: | -1.80593 |
Coulombic: | -44.6588 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 190.156 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.93 |
LogP (Chemaxon): | 1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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