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Chemical ID: 5841245
Chemical ID:
5841245
Name [?]:
2-[1-[4-(4-chlorophenyl)thiazol-2-yl]aminoiminoethyl]phenol
SMILES [?]:
CC(=NNc1nc(cs1)c2ccc(cc2)Cl)c3ccccc3O
InChi [?]:
InChI=1/C17H14ClN3OS/c1-11(14-4-2-3-5-16(14)22)20-21-17-19-15(10-23-17)12-6-8-13(18)9-7-12/h2-10,22H,1H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,21,11,15,12,14,8,2,10,13,17,7,22,5,16,6,3,4,23,9/E:(6,7)(8,9)/rA:23nCCNNCNCCSCCCCCCClCCCCCCO/rB:s1;w2;s3;s4;d5;s6;d7;s5s8;s7;s10;d11;s12;d13;d10s14;s13;s2;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClN3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4009 |
Area: | 550.32 |
Solvation: | -3.35715 |
Coulombic: | -33.831 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.831 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.54 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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