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Chemical ID: 4118395
Chemical ID:
4118395
Name [?]:
None
SMILES [?]:
c1cc2cc(c(=O)n3c2c(c1)CC3)C=O
InChi [?]:
InChI=1/C12H9NO2/c14-7-10-6-9-3-1-2-8-4-5-13(11(8)9)12(10)15/h1-3,6-7H,4-5H2
InChi Info:
AuxInfo=1/0/N:1,11,2,12,13,4,14,10,3,5,9,6,8,15,7/rA:15nCCCCCCONCCCCCCO/rB:s1;d2;s3;d4;s5;d6;s6;s3s8;d9;d1s10;s10;s8s12;s5;d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.66892 |
Area: | 346.827 |
Solvation: | -4.00176 |
Coulombic: | -21.9913 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 199.205 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.85 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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