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Chemical ID: 4355859
Chemical ID:
4355859
Name [?]:
N-(3-bromophenyl)-3-(4-chlorophenyl)sulfanyl-propanamide
SMILES [?]:
c1cc(cc(c1)Br)NC(=O)CCSc2ccc(cc2)Cl
InChi [?]:
InChI=1/C15H13BrClNOS/c16-11-2-1-3-13(10-11)18-15(19)8-9-20-14-6-4-12(17)5-7-14/h1-7,10H,8-9H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,6,2,16,18,15,19,11,12,4,5,17,3,14,9,7,20,8,10,13/E:(4,5)(6,7)/rA:20nCCCCCCBrNCOCCSCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrClNOS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2904 |
Area: | 532.441 |
Solvation: | -2.02066 |
Coulombic: | -22.8893 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 370.693 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.01 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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