Chemical ID: 4217364

COc1cccc2c1nc3c(c2OC)cco3
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

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Experimental Annotations

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Descriptor Annotations

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