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Chemical ID: 3991232
Chemical ID:
3991232
Name [?]:
N-[5-[(2-chlorophenyl)methyl]thiazol-2-yl]-3-nitrido-propanamide
SMILES [?]:
c1ccc(c(c1)Cc2cnc(s2)NC(=O)CC#N)Cl
InChi [?]:
InChI=1/C13H10ClN3OS/c14-11-4-2-1-3-9(11)7-10-8-16-13(19-10)17-12(18)5-6-15/h1-4,8H,5,7H2,(H,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,17,7,9,5,8,4,14,11,19,18,10,13,15,12/rA:19nCCCCCCCCCNCSNCOCCNCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;t17;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10ClN3OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.58151 |
Area: | 478.788 |
Solvation: | -4.38819 |
Coulombic: | -26.766 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 291.757 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.17 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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