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Chemical ID: 4568462
Chemical ID:
4568462
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CC(C(=O)O)NC(=O)N2CC3CC(C2)c4cccc(=O)n4C3
InChi [?]:
InChI=1/C21H23N3O4/c25-19-8-4-7-18-16-9-15(12-24(18)19)11-23(13-16)21(28)22-17(20(26)27)10-14-5-2-1-3-6-14/h1-8,15-17H,9-13H2,(H,22,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,3,5,22,24,18,7,16,28,20,4,17,19,8,21,25,9,13,12,15,27,26,10,11,14/E:(2,3)(5,6)(26,27)/rA:28cCCCCCCCCCOONCONCCCCCCCCCCONC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s8;s12;d13;s13;s15;s16;s17;s18;s15s19;s19;d21;s22;d23;s24;d25;s21s25;s17s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.63299 |
Area: | 538.06 |
Solvation: | -4.81852 |
Coulombic: | -72.8433 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.425 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.77 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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