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Chemical ID: 6280859
Chemical ID:
6280859
Name [?]:
N-(3-allyl-4,6-difluoro-benzothiazol-2-ylidene)-4-cyano-benzamide
SMILES [?]:
C=CCn1c2c(cc(cc2sc1=NC(=O)c3ccc(cc3)C#N)F)F
InChi [?]:
InChI=1/C18H11F2N3OS/c1-2-7-23-16-14(20)8-13(19)9-15(16)25-18(23)22-17(24)12-5-3-11(10-21)4-6-12/h2-6,8-9H,1,7H2
InChi Info:
AuxInfo=1/0/N:1,2,18,20,17,21,3,7,9,22,19,16,8,6,10,5,14,12,24,25,23,13,4,15,11/E:(3,4)(5,6)/rA:25nCCCNCCCCCCSCNCOCCCCCCCNFF/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;t22;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11F2N3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.45636 |
Area: | 519.002 |
Solvation: | -3.5187 |
Coulombic: | -36.2086 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 355.362 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.51 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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