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Chemical ID: 4324763
Chemical ID:
4324763
Name [?]:
3-[[4-(4-bromophenyl)thiazol-2-yl]aminoiminomethyl]phenol
SMILES [?]:
c1cc(cc(c1)O)C=NNc2nc(cs2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C16H12BrN3OS/c17-13-6-4-12(5-7-13)15-10-22-16(19-15)20-18-9-11-2-1-3-14(21)8-11/h1-10,21H,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,21,18,20,4,8,14,3,16,19,5,13,11,22,9,12,10,7,15/E:(4,5)(6,7)/rA:22nCCCCCCOCNNCNCCSCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;s10;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12BrN3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4428 |
Area: | 533.945 |
Solvation: | -2.90587 |
Coulombic: | -34.102 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.256 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.57 |
LogP (Chemaxon): | 5.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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