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Chemical ID: 4696453
Chemical ID:
4696453
Name [?]:
8-methyl-9-oxo-7-oxa-2,10-diazabicyclo[4.4.0]deca-1,3,5-triene-8-carboxylic acid
SMILES [?]:
CC1(C(=O)Nc2c(cccn2)O1)C(=O)O
InChi [?]:
InChI=1/C9H8N2O4/c1-9(8(13)14)7(12)11-6-5(15-9)3-2-4-10-6/h2-4H,1H3,(H,13,14)(H,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,9,8,10,7,6,3,13,2,11,5,4,14,15,12/E:(13,14)/rA:15cCCCONCCCCCNOCOO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2s7;s2;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N2O4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.21279 |
Area: | 345.294 |
Solvation: | -3.41956 |
Coulombic: | -62.3143 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 208.171 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | -0.11 |
LogP (Chemaxon): | -0.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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