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Chemical ID: 7221481
Chemical ID:
7221481
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3nc(nn3cn2)c4cccc(c4)OC(C(F)F)(F)F
InChi [?]:
InChI=1/C17H10F4N4O/c18-16(19)17(20,21)26-11-5-3-4-10(8-11)14-23-15-12-6-1-2-7-13(12)22-9-25(15)24-14/h1-9,16H
InChi Info:
AuxInfo=1/0/N:1,2,16,15,17,6,3,19,12,14,18,5,4,9,7,22,21,23,24,25,26,13,8,10,11,20/E:(18,19)(20,21)/rA:26nCCCCCCCNCNNCNCCCCCCOCCFFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s4d12;s9;s14;d15;s16;d17;d14s18;s18;s20;s21;s22;s22;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10F4N4O |
All Atoms: | 36 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.94382 |
Area: | 512.262 |
Solvation: | -3.86273 |
Coulombic: | -51.6988 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 362.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.76 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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