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Chemical ID: 3994626
Chemical ID:
3994626
Name [?]:
None
SMILES [?]:
C1C2C=CC1C3C2C(=O)N(C3=O)CC(=O)O
InChi [?]:
InChI=1/C11H11NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h1-2,5-6,8-9H,3-4H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:3,4,1,13,2,5,14,7,6,8,11,10,15,16,9,12/E:(1,2)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:16cCCCCCCCCONCOCCOO/rB:s1;s2;d3;s1s4;s5;s2s6;s7;d8;s8;s6s10;d11;s10;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11NO4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 5.93482 |
Area: | 371.076 |
Solvation: | -3.34209 |
Coulombic: | -49.9128 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 221.209 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | -0.48 |
LogP (Chemaxon): | -0.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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