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Chemical ID: 5707657
Chemical ID:
5707657
Name [?]:
None
SMILES [?]:
c1cc2c(cc1C(=O)OCC(=O)NC3CCCC3)nc4n(c2=O)CCCCC4
InChi [?]:
InChI=1/C21H25N3O4/c25-19(22-15-6-3-4-7-15)13-28-21(27)14-9-10-16-17(12-14)23-18-8-2-1-5-11-24(18)20(16)26/h9-10,12,15H,1-8,11,13H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:26,27,16,17,25,15,18,28,1,2,24,5,10,6,14,3,4,20,11,22,7,13,19,21,12,23,8,9/E:(3,4)(6,7)/rA:28nCCCCCCCOOCCONCCCCCNCNCOCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s14s17;s4;d19;s20;s3s21;d22;s21;s24;s25;s26;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3918 |
Area: | 608.19 |
Solvation: | -3.81297 |
Coulombic: | -62.5962 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 383.441 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.14 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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