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Chemical ID: 6527700
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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