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Chemical ID: 4578409
Chemical ID:
4578409
Name [?]:
None
SMILES [?]:
CCOc1ccccc1c2c3c(cc(n2)C(=O)NCCO)c4ccccc4[nH]3
InChi [?]:
InChI=1/C22H21N3O3/c1-2-28-19-10-6-4-8-15(19)20-21-16(14-7-3-5-9-17(14)24-21)13-18(25-20)22(27)23-11-12-26/h3-10,13,24,26H,2,11-12H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,24,7,25,6,23,8,26,5,19,20,13,22,9,12,27,14,4,10,11,16,18,28,15,21,17,3/rA:28nCCOCCCCCCCCCCCNCONCCOCCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s18;s19;s20;s12;s22;d23;s24;d25;d22s26;s11s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.95824 |
Area: | 591.834 |
Solvation: | -4.8376 |
Coulombic: | -64.7138 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 375.421 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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