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Chemical ID: 4575463
Chemical ID:
4575463
Name [?]:
None
SMILES [?]:
CC1c2c(c3ccccc3[nH]2)CC4N1C(=O)CN(C4=O)CCCN5CCOCC5
InChi [?]:
InChI=1/C22H28N4O3/c1-15-21-17(16-5-2-3-6-18(16)23-21)13-19-22(28)25(14-20(27)26(15)19)8-4-7-24-9-11-29-12-10-24/h2-3,5-6,15,19,23H,4,7-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,22,6,9,23,21,25,29,26,28,12,17,2,5,4,10,13,15,3,19,11,24,18,14,16,20,27/E:(9,10)(11,12)/rA:29cCCCCCCCCCCNCCNCOCNCOCCCNCCOCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;s12;s2s13;s14;d15;s15;s17;s13s18;d19;s18;s21;s22;s23;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N4O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.4792 |
Area: | 605.648 |
Solvation: | -4.66202 |
Coulombic: | -57.5325 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 396.483 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.71 |
LogP (Chemaxon): | 0.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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