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Chemical ID: 4565059
Chemical ID:
4565059
Name [?]:
None
SMILES [?]:
CC1(c2c(c3ccccc3[nH]2)CC4N1C(=O)CN(C4=O)Cc5ccco5)C
InChi [?]:
InChI=1/C21H21N3O3/c1-21(2)19-15(14-7-3-4-8-16(14)22-19)10-17-20(26)23(12-18(25)24(17)21)11-13-6-5-9-27-13/h3-9,17,22H,10-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,7,8,24,23,6,9,25,12,21,17,22,5,4,10,13,15,3,19,2,11,18,14,16,20,26/E:(1,2)/rA:27cCCCCCCCCCCNCCNCOCNCOCCCCCOC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;s12;s2s13;s14;d15;s15;s17;s13s18;d19;s18;s21;d22;s23;d24;s22s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.78741 |
Area: | 533.862 |
Solvation: | -3.55914 |
Coulombic: | -52.0812 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 363.41 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.41 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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