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Chemical ID: 4085998
Chemical ID:
4085998
Name [?]:
None
SMILES [?]:
CC1(c2c(c3ccccc3[nH]2)CC(N1)C(=O)O)C
InChi [?]:
InChI=1/C14H16N2O2/c1-14(2)12-9(7-11(16-14)13(17)18)8-5-3-4-6-10(8)15-12/h3-6,11,15-16H,7H2,1-2H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,18,7,8,6,9,12,5,4,10,13,3,15,2,11,14,16,17/E:(1,2)(17,18)/rA:18cCCCCCCCCCCNCCNCOOC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;s12;s2s13;s13;d15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.89268 |
Area: | 411.688 |
Solvation: | -2.39952 |
Coulombic: | -47.2154 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 244.289 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.58 |
LogP (Chemaxon): | -0.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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