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Chemical ID: 4217364
Chemical ID:
4217364
Name [?]:
None
SMILES [?]:
COc1cccc2c1nc3c(c2OC)cco3
InChi [?]:
InChI=1/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,5,6,4,15,16,7,11,3,8,12,10,9,2,13,17/rA:17nCOCCCCCCNCCCOCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s7d11;s12;s13;s11;d15;s10s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.03879 |
Area: | 387.784 |
Solvation: | -4.6558 |
Coulombic: | -28.0693 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 229.231 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.73 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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