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Chemical ID: 3961286
Chemical ID:
3961286
Name [?]:
methyl 7-methyl-6-oxa-2-azabicyclo[3.3.0]octa-3,7,9-triene-3-carboxylate
SMILES [?]:
Cc1cc2c(o1)cc([nH]2)C(=O)OC
InChi [?]:
InChI=1/C9H9NO3/c1-5-3-6-8(13-5)4-7(10-6)9(11)12-2/h3-4,10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,3,7,2,4,8,5,10,9,11,12,6/rA:13nCCCCCOCCNCOOC/rB:s1;d2;s3;d4;s2s5;s5;d7;s4s8;s8;d10;s10;s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9NO3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.27831 |
Area: | 345.104 |
Solvation: | -2.3493 |
Coulombic: | -38.1256 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 179.173 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.39 |
LogP (Chemaxon): | 1.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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