Chemical ID: 6883270

c1ccc(cc1)c2cc3c(s2)ncn(c3=O)CC(=O)Nc4ccc(c(c4)Cl)Cl
Chemical ID:
6883270
Name [?]:
N-(3,4-dichlorophenyl)-2-(2-oxo-8-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-acetamide
SMILES [?]:
c1ccc(cc1)c2cc3c(s2)ncn(c3=O)CC(=O)Nc4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C20H13Cl2N3O2S/c21-15-7-6-13(8-16(15)22)24-18(26)10-25-11-23-19-14(20(25)27)9-17(28-19)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,22,23,26,8,17,13,4,21,9,24,25,7,18,10,15,28,27,12,20,14,19,16,11/E:(2,3)(4,5)/rA:28nCCCCCCCCCCSNCNCOCCONCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;d12;s13;s9s14;d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H13Cl2N3O2S
All Atoms:41
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.0457
Area:631.948
Solvation:-3.75302
Coulombic:-44.2123
Bond Count [?]
All:31
Single:20
Double:11
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:430.308
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.7
LogP (Chemaxon):4.51

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