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Chemical ID: 4555940
Chemical ID:
4555940
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)c3c([nH]2)C(NCC3)C(=O)O
InChi [?]:
InChI=1/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,4,5,15,14,8,3,9,7,6,10,12,16,13,11,17,18,2/E:(16,17)/rA:18cCOCCCCCCCCNCNCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;s12;s13;s9s14;s12;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.34467 |
Area: | 410.564 |
Solvation: | -3.91944 |
Coulombic: | -53.3084 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 246.262 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.62 |
LogP (Chemaxon): | -1.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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