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Chemical ID: 4566299
Chemical ID:
4566299
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1OC)nc3c(c2OC)cco3
InChi [?]:
InChI=1/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,10,5,4,17,18,6,13,3,7,14,8,12,11,2,15,9,19/rA:19nCOCCCCCCOCNCCCOCCCO/rB:s1;s2;s3;d4;s5;s6;d3s7;s8;s9;d7;s11;d12;d6s13;s14;s15;s13;d17;s12s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13NO4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.69437 |
Area: | 420.118 |
Solvation: | -5.80859 |
Coulombic: | -35.0411 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 259.257 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.37 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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