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Chemical ID: 5221972
Chemical ID:
5221972
Name [?]:
None
SMILES [?]:
CCC1(c2c(c3ccc(c(c3[nH]2)C)F)CCO1)CC(=O)O
InChi [?]:
InChI=1/C16H18FNO3/c1-3-16(8-13(19)20)15-11(6-7-21-16)10-4-5-12(17)9(2)14(10)18-15/h4-5,18H,3,6-8H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,13,2,7,8,15,16,18,10,6,5,9,19,11,4,3,14,12,20,21,17/E:(19,20)/rA:21cCCCCCCCCCCCNCFCCOCCOO/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s4s11;s10;s9;s5;s15;s3s16;s3;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18FNO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.25386 |
Area: | 439.109 |
Solvation: | -3.72387 |
Coulombic: | -49.1953 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 291.317 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.16 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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