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Chemical ID: 6840821
Chemical ID:
6840821
Name [?]:
8-(2-chlorophenyl)-2-(4-fluorophenyl)-4-methylene-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3ccccc3Cl)N1)c4ccc(cc4)F)C(=O)N
InChi [?]:
InChI=1/C19H15ClFN5O/c1-10-15(17(22)27)16(11-6-8-12(21)9-7-11)26-19(23-10)24-18(25-26)13-4-2-3-5-14(13)20/h2-9,15-16H,1H2,(H2,22,27)(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,12,13,11,14,19,23,20,22,2,18,21,10,15,3,4,25,8,6,16,24,27,17,7,9,5,26/E:(6,7)(8,9)/rA:27cCCCCNCNCNCCCCCCClNCCCCCCFCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s15;s2s6;s4;s18;d19;s20;d21;d18s22;s21;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15ClFN5O |
All Atoms: | 42 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2227 |
Area: | 546.977 |
Solvation: | -3.45167 |
Coulombic: | -55.714 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.807 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.86 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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