Chemical ID: 5126282

CN1CCc2cc3c(c-4c2C1Cc5c4c(c(cc5)OC)OC)OCO3
Chemical ID:
5126282
Name [?]:
None
SMILES [?]:
CN1CCc2cc3c(c-4c2C1Cc5c4c(c(cc5)OC)OC)OCO3
InChi [?]:
InChI=1/C20H21NO4/c1-21-7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(22-2)19(23-3)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,22,18,17,4,3,12,6,24,13,5,11,16,7,10,14,9,15,8,2,19,21,25,23/rA:25cCNCCCCCCCCCCCCCCCCOCOCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;s9s13;d14;s15;d16;d13s17;s16;s19;s15;s21;s8;s23;s7s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21NO4
All Atoms:25
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:6.17411
Area:472.794
Solvation:-5.64574
Coulombic:-34.1172
Bond Count [?]
All:29
Single:23
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:339.385
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.83
LogP (Chemaxon):2.83

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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