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Chemical ID: 5713056
Chemical ID:
5713056
Name [?]:
None
SMILES [?]:
c1cc2c(cc1C(=O)OCC(=O)NC3CCCCCCC3)nc4n(c2=O)CCCCC4
InChi [?]:
InChI=1/C24H31N3O4/c28-22(25-18-9-5-2-1-3-6-10-18)16-31-24(30)17-12-13-19-20(15-17)26-21-11-7-4-8-14-27(21)23(19)29/h12-13,15,18H,1-11,14,16H2,(H,25,28)
InChi Info:
AuxInfo=1/1/N:18,17,19,29,16,20,30,28,15,21,31,1,2,27,5,10,6,14,3,4,23,11,25,7,13,22,24,12,26,8,9/E:(2,3)(5,6)(9,10)/rA:31nCCCCCCCOOCCONCCCCCCCCNCNCOCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s17;s18;s19;s14s20;s4;d22;s23;s3s24;d25;s24;s27;s28;s29;s23s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31N3O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5575 |
Area: | 654.924 |
Solvation: | -3.8156 |
Coulombic: | -63.5085 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 425.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.84 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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