Chemical ID: 4621694

CCCN1CCc2c(sc3c2c(=O)n(c(n3)SCC)c4ccc(cc4)OC)C1
Chemical ID:
4621694
Name [?]:
None
SMILES [?]:
CCCN1CCc2c(sc3c2c(=O)n(c(n3)SCC)c4ccc(cc4)OC)C1
InChi [?]:
InChI=1/C21H25N3O2S2/c1-4-11-23-12-10-16-17(13-23)28-19-18(16)20(25)24(21(22-19)27-5-2)14-6-8-15(26-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,27,2,18,21,25,22,24,6,3,5,28,20,23,7,8,11,10,12,15,16,4,14,13,26,17,9/E:(6,7)(8,9)/rA:28cCCCNCCCCSCCCONCNSCCCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s15;s17;s18;s14;s20;d21;s22;d23;d20s24;s23;s26;s4s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25N3O2S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.3157
Area:623.311
Solvation:-3.26711
Coulombic:-36.4106
Bond Count [?]
All:31
Single:24
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:415.574
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.7
LogP (Chemaxon):4.34

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Descriptor Annotations

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