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Chemical ID: 4452939
Chemical ID:
4452939
Name [?]:
None
SMILES [?]:
CCCN1C(=O)c2cccc3c2c(ccc3)C1=O
InChi [?]:
InChI=1/C15H13NO2/c1-2-9-16-14(17)11-7-3-5-10-6-4-8-12(13(10)11)15(16)18/h3-8H,2,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,9,15,10,16,8,14,3,11,7,13,12,5,17,4,6,18/E:(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/rA:18nCCCNCOCCCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;d13;s14;s11d15;s4s13;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13NO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.3201 |
Area: | 399.786 |
Solvation: | -1.67455 |
Coulombic: | -28.962 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 239.269 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.18 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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