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Chemical ID: 4563354
Chemical ID:
4563354
Name [?]:
None
SMILES [?]:
CC12c3c(c4ccccc4[nH]3)CCN1C(=O)CN(C2=O)Cc5ccccc5
InChi [?]:
InChI=1/C22H21N3O2/c1-22-20-17(16-9-5-6-10-18(16)23-20)11-12-25(22)19(26)14-24(21(22)27)13-15-7-3-2-4-8-15/h2-10,23H,11-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,7,8,23,27,6,9,12,13,21,17,22,5,4,10,15,3,19,2,11,18,14,16,20/E:(3,4)(7,8)/rA:27cCCCCCCCCCCNCCNCOCNCOCCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;s12;s2s13;s14;d15;s15;s17;s2s18;d19;s18;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3639 |
Area: | 532.851 |
Solvation: | -2.95736 |
Coulombic: | -47.7313 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 359.421 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.35 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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