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Chemical ID: 5391291
Chemical ID:
5391291
Name [?]:
[2-(4-chlorophenyl)sulfanylphenyl]carbamoylmethyl 3-bromobenzoate
SMILES [?]:
c1ccc(c(c1)NC(=O)COC(=O)c2cccc(c2)Br)Sc3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H15BrClNO3S/c22-15-5-3-4-14(12-15)21(26)27-13-20(25)24-18-6-1-2-7-19(18)28-17-10-8-16(23)9-11-17/h1-12H,13H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,6,3,24,26,23,27,19,10,14,18,25,22,5,4,8,12,20,28,7,9,13,11,21/E:(8,9)(10,11)/rA:28nCCCCCCNCOCOCOCCCCCCBrSCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s4;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15BrClNO3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2773 |
Area: | 658.688 |
Solvation: | -3.18986 |
Coulombic: | -44.6968 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 476.771 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.31 |
LogP (Chemaxon): | 6.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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