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Chemical ID: 6889728
Chemical ID:
6889728
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1OCC)C2C3=C(CC(CC3=O)(C)C)Nc4n2nnn4
InChi [?]:
InChI=1/C20H25N5O3/c1-5-27-15-8-7-12(9-16(15)28-6-2)18-17-13(10-20(3,4)11-14(17)26)21-19-22-23-24-25(18)19/h7-9,18H,5-6,10-11H2,1-4H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,12,21,22,2,11,6,5,8,16,18,7,15,19,4,9,14,13,24,17,23,28,27,26,25,20,3,10/E:(3,4)/rA:28cCCOCCCCCCOCCCCCCCCCOCCNCNNNN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;d14;s15;s16;s17;s14s18;d19;s17;s17;s15;s23;s13s24;s25;d26;d24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N5O3 |
All Atoms: | 53 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.67828 |
Area: | 572.11 |
Solvation: | -5.62446 |
Coulombic: | -39.6448 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.33 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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