Chemical ID: 5927278

CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)C(F)(F)F
Chemical ID:
5927278
Name [?]:
ethyl 2-[[4-chloro-8-[4-(trifluoromethyl)phenyl]-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C18H15ClF3N3O2/c1-2-27-15(26)9-23-17-16(24-14-8-7-13(19)10-25(14)17)11-3-5-12(6-4-11)18(20,21)22/h3-8,10,23H,2,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,23,20,22,15,16,6,13,18,21,14,11,4,9,8,24,17,25,26,27,7,10,12,5,3/E:(3,4)(5,6)(20,21,22)/rA:27nCCOCOCNCCNCNCCCCClCCCCCCCFFF/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15ClF3N3O2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.8406
Area:581.235
Solvation:-3.69031
Coulombic:-61.9421
Bond Count [?]
All:29
Single:21
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:397.779
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.67
LogP (Chemaxon):4.26

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Descriptor Annotations

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