Chemical ID: 7079713

CCN(CC)CCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4ccc(cc4)SC
Chemical ID:
7079713
Name [?]:
None
SMILES [?]:
CCN(CC)CCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4ccc(cc4)SC
InChi [?]:
InChI=1/C24H25ClN2O3S/c1-4-26(5-2)12-13-27-21(15-6-9-17(31-3)10-7-15)20-22(28)18-14-16(25)8-11-19(18)30-23(20)24(27)29/h6-11,14,21H,4-5,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,31,2,4,25,29,16,26,28,17,6,7,14,24,15,27,13,18,10,9,11,20,21,23,3,8,12,22,19,30/E:(1,2)(4,5)(6,7)(9,10)/rA:31cCCNCCCCNCCCOCCCCCCOCCOClCCCCCCSC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H25ClN2O3S
All Atoms:56
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:13.6788
Area:692.287
Solvation:-3.62835
Coulombic:-41.6447
Bond Count [?]
All:34
Single:25
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:456.986
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.48
LogP (Chemaxon):4.49

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