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Chemical ID: 4532286
Chemical ID:
4532286
Name [?]:
None
SMILES [?]:
C1C2C=CC1C3C2C(=O)NC3=O
InChi [?]:
InChI=1/C9H9NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h1-2,4-7H,3H2,(H,10,11,12)
InChi Info:
AuxInfo=1/1/N:3,4,1,2,5,7,6,8,11,10,9,12/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:12cCCCCCCCCONCO/rB:s1;s2;d3;s1s4;s5;s2s6;s7;d8;s8;s6s10;d11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 5.24856 |
Area: | 300.569 |
Solvation: | -2.26566 |
Coulombic: | -28.0071 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 163.173 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.0 |
LogP (Chemaxon): | -0.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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