Chemical ID: 4869445

c1ccc2c(c1)c(c[nH]2)CC(c3nnc(o3)SCc4ccc(cc4)Cl)N
Chemical ID:
4869445
Name [?]:
1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
SMILES [?]:
c1ccc2c(c1)c(c[nH]2)CC(c3nnc(o3)SCc4ccc(cc4)Cl)N
InChi [?]:
InChI=1/C19H17ClN4OS/c20-14-7-5-12(6-8-14)11-26-19-24-23-18(25-19)16(21)9-13-10-22-17-4-2-1-3-15(13)17/h1-8,10,16,22H,9,11,21H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,20,24,21,23,10,8,18,19,7,22,5,11,4,12,15,25,26,9,13,14,16,17/E:(5,6)(7,8)/rA:26cCCCCCCCCNCCCNNCOSCCCCCCCClN/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;s10;s11;d12;s13;d14;s12s15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17ClN4OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:13.0733
Area:614.863
Solvation:-2.29828
Coulombic:-40.8207
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:384.883
H-Bond Donors:2
H-Bond Acceptors:1
XLogP:4.93
LogP (Chemaxon):4.37

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