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Chemical ID: 7157209
Chemical ID:
7157209
Name [?]:
3-(4-bromopyrazol-1-yl)-N-(2-thienylmethyl)propanamide
SMILES [?]:
c1cc(sc1)CNC(=O)CCn2cc(cn2)Br
InChi [?]:
InChI=1/C11H12BrN3OS/c12-9-6-14-15(8-9)4-3-11(16)13-7-10-2-1-5-17-10/h1-2,5-6,8H,3-4,7H2,(H,13,16)
InChi Info:
AuxInfo=1/1/N:1,2,10,11,5,15,6,13,14,3,8,17,7,16,12,9,4/rA:17nCCCSCCNCOCCNCCCNBr/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;s11;s12;d13;s14;s12d15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12BrN3OS |
All Atoms: | 29 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.18461 |
Area: | 473.045 |
Solvation: | -2.64152 |
Coulombic: | -24.8004 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 314.203 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.41 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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