Chemical ID: 6138966

CCOC(=O)c1ccc(cc1)NC(=O)CSc2nnc3n2c4ccccc4c(c3)C
Chemical ID:
6138966
Name [?]:
None
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)CSc2nnc3n2c4ccccc4c(c3)C
InChi [?]:
InChI=1/C22H20N4O3S/c1-3-29-21(28)15-8-10-16(11-9-15)23-20(27)13-30-22-25-24-19-12-14(2)17-6-4-5-7-18(17)26(19)22/h4-12H,3,13H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,30,2,25,24,26,23,7,11,8,10,29,15,28,6,9,27,22,20,13,4,17,12,19,18,21,14,5,3,16/E:(8,9)(10,11)/rA:30nCCOCOCCCCCCNCOCSCNNCNCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;d23;s24;d25;d22s26;s27;s20d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20N4O3S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.7454
Area:653.41
Solvation:-3.58987
Coulombic:-52.8491
Bond Count [?]
All:33
Single:22
Double:11
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:420.485
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.06
LogP (Chemaxon):4.1

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