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Chemical ID: 4942376
Chemical ID:
4942376
Name [?]:
None
SMILES [?]:
CCC1c2cc-3n(c(=O)c2COC1=O)Cc4c3cccc4
InChi [?]:
InChI=1/C17H15NO3/c1-2-11-13-7-15-12-6-4-3-5-10(12)8-18(15)16(19)14(13)9-21-17(11)20/h3-7,11H,2,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,19,21,18,5,15,11,16,3,17,4,10,6,8,13,7,9,14,12/rA:21cCCCCCCNCOCCOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;d8;d4s8;s10;s11;s3s12;d13;s7;s15;s6s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.0265 |
Area: | 446.173 |
Solvation: | -3.12782 |
Coulombic: | -35.3243 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 281.306 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.73 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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