Chemical ID: 3919644

COc1ccc(cc1OC)CCN(Cc2[nH]c(=O)c3c4c(sc3n2)CCCC4)C(=O)CCCl
Chemical ID:
3919644
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)CCN(Cc2[nH]c(=O)c3c4c(sc3n2)CCCC4)C(=O)CCCl
InChi [?]:
InChI=1/C24H28ClN3O4S/c1-31-17-8-7-15(13-18(17)32-2)10-12-28(21(29)9-11-25)14-20-26-23(30)22-16-5-3-4-6-19(16)33-24(22)27-20/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,26,27,30)
InChi Info:
AuxInfo=1/1/N:1,10,27,26,28,25,5,4,31,11,32,12,7,14,6,20,3,8,21,15,29,19,17,23,33,16,24,13,30,18,2,9,22/rA:33nCOCCCCCCOCCCNCCNCOCCCSCNCCCCCOCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s16;d17;s17;s19;d20;s21;d19s22;d15s23;s21;s25;s26;s20s27;s13;d29;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H28ClN3O4S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:11.1988
Area:723.468
Solvation:-6.88788
Coulombic:-56.3037
Bond Count [?]
All:36
Single:28
Double:8
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:490.016
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.99
LogP (Chemaxon):3.29

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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