Chemical ID: 5391291

c1ccc(c(c1)NC(=O)COC(=O)c2cccc(c2)Br)Sc3ccc(cc3)Cl
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue