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Chemical ID: 3967907
Chemical ID:
3967907
Name [?]:
None
SMILES [?]:
CC1COc2c3n1cc(c(=O)c3cc(c2N4CCN(CC4)C)F)C(=O)O
InChi [?]:
InChI=1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,22,18,20,17,21,13,8,3,2,12,9,14,6,15,10,5,24,23,19,16,7,11,25,26,4/E:(3,4)(5,6)(24,25)/rA:26cCCCOCCNCCCOCCCCNCCNCCCFCOO/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s9;d10;d6s10;s12;d13;d5s14;s15;s16;s17;s18;s19;s16s20;s19;s14;s9;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20FN3O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.09226 |
Area: | 513.584 |
Solvation: | -5.74734 |
Coulombic: | -62.231 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 361.368 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.8 |
LogP (Chemaxon): | -2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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