Chemical ID: 6527700

CN1CCc2cc3c(c(c2C1c4c(n[nH]c4O)c5ccccc5)OC)OCO3
Chemical ID:
6527700
Name [?]:
None
SMILES [?]:
CN1CCc2cc3c(c(c2C1c4c(n[nH]c4O)c5ccccc5)OC)OCO3
InChi [?]:
InChI=1/C21H21N3O4/c1-24-9-8-13-10-14-19(28-11-27-14)20(26-2)15(13)18(24)16-17(22-23-21(16)25)12-6-4-3-5-7-12/h3-7,10,18H,8-9,11H2,1-2H3,(H2,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,25,21,20,22,19,23,4,3,6,27,18,5,7,10,12,13,11,8,9,16,14,15,2,17,24,28,26/E:(4,5)(6,7)/rA:28cCNCCCCCCCCCCCNNCOCCCCCCOCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;d13;s14;d12s15;s16;s13;s18;d19;s20;d21;d18s22;s9;s24;s8;s26;s7s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N3O4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:7.33973
Area:518.582
Solvation:-5.62482
Coulombic:-56.1679
Bond Count [?]
All:32
Single:24
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:379.409
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.5
LogP (Chemaxon):3.26

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Descriptor Annotations

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