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Chemical ID: 6889837
Chemical ID:
6889837
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1)C2C3=C(CC(CC3=O)(C)C)Nc4n2nnn4
InChi [?]:
InChI=1/C19H23N5O2/c1-4-9-26-13-7-5-12(6-8-13)17-16-14(10-19(2,3)11-15(16)25)20-18-21-22-23-24(17)18/h5-8,17H,4,9-11H2,1-3H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,19,20,2,7,9,6,10,3,14,16,8,5,13,17,12,11,22,15,21,26,25,24,23,18,4/E:(2,3)(5,6)(7,8)/rA:26cCCCOCCCCCCCCCCCCCOCCNCNNNN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s14;s15;s12s16;d17;s15;s15;s13;s21;s11s22;s23;d24;d22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N5O2 |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.86488 |
Area: | 536.369 |
Solvation: | -3.54434 |
Coulombic: | -33.7368 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 353.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.62 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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