Chemical ID: 4912229

COc1ccc2c(c1)CCC3C2OC(O3)c4cccnc4
Chemical ID:
4912229
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)CCC3C2OC(O3)c4cccnc4
InChi [?]:
InChI=1/C17H17NO3/c1-19-13-5-6-14-11(9-13)4-7-15-16(14)21-17(20-15)12-3-2-8-18-10-12/h2-3,5-6,8-10,15-17H,4,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,9,4,5,10,19,8,21,7,16,3,6,11,12,14,20,2,15,13/rA:21cCOCCCCCCCCCCOCOCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s6s11;s12;s13;s11s14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17NO3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:3
ZAP Information [?]
Total:7.46267
Area:462.685
Solvation:-4.10447
Coulombic:-31.5659
Bond Count [?]
All:24
Single:18
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:283.322
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.29
LogP (Chemaxon):2.52

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Descriptor Annotations

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