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Chemical ID: 6280926
Chemical ID:
6280926
Name [?]:
N-(3-allyl-4,6-difluoro-benzothiazol-2-ylidene)naphthalene-2-carboxamide
SMILES [?]:
C=CCn1c2c(cc(cc2sc1=NC(=O)c3ccc4ccccc4c3)F)F
InChi [?]:
InChI=1/C21H14F2N2OS/c1-2-9-25-19-17(23)11-16(22)12-18(19)27-21(25)24-20(26)15-8-7-13-5-3-4-6-14(13)10-15/h2-8,10-12H,1,9H2
InChi Info:
AuxInfo=1/0/N:1,2,21,22,20,23,18,17,3,25,7,9,19,24,16,8,6,10,5,14,12,26,27,13,4,15,11/rA:27nCCCNCCCCCCSCNCOCCCCCCCCCCFF/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14F2N2OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2222 |
Area: | 534.724 |
Solvation: | -3.14589 |
Coulombic: | -34.4461 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 380.412 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.05 |
LogP (Chemaxon): | 6.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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