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Chemical ID: 6195122
Chemical ID:
6195122
Name [?]:
4-[[4-(4-methoxyphenyl)-3H-thiazol-2-ylidene]aminoiminomethyl]phenol
SMILES [?]:
COc1ccc(cc1)c2csc(=NN=Cc3ccc(cc3)O)[nH]2
InChi [?]:
InChI=1/C17H15N3O2S/c1-22-15-8-4-13(5-9-15)16-11-23-17(19-16)20-18-10-12-2-6-14(21)7-3-12/h2-11,21H,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,17,21,5,7,18,20,4,8,15,10,16,6,19,3,9,12,14,23,13,22,2,11/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCOCCCCCCCCSCNNCCCCCCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;w12;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s9s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.17589 |
Area: | 533.779 |
Solvation: | -4.16859 |
Coulombic: | -40.3331 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.32 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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