Chemical ID: 4705544

c1cc(cc(c1)Cl)C(=Cc2c(nc3n2c4c(s3)CCCC4)c5ccc(cc5)Cl)C#N
Chemical ID:
4705544
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)Cl)C(=Cc2c(nc3n2c4c(s3)CCCC4)c5ccc(cc5)Cl)C#N
InChi [?]:
InChI=1/C24H17Cl2N3S/c25-18-10-8-15(9-11-18)23-21(13-17(14-27)16-4-3-5-19(26)12-16)29-20-6-1-2-7-22(20)30-24(29)28-23/h3-5,8-13H,1-2,6-7H2
InChi Info:
AuxInfo=1/0/N:20,19,1,2,6,21,18,23,27,24,26,4,9,29,22,3,8,25,5,15,10,16,11,13,28,7,30,12,14,17/E:(8,9)(10,11)/rA:30nCCCCCCClCCCCNCNCCSCCCCCCCCCCClCN/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;d10;s11;d12;s10s13;s14;d15;s13s16;s16;s18;s19;s15s20;s11;s22;d23;s24;d25;d22s26;s25;s8;t29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H17Cl2N3S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:13.1334
Area:605.786
Solvation:-2.01125
Coulombic:-19.5997
Bond Count [?]
All:34
Single:23
Double:10
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:450.383
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.62
LogP (Chemaxon):6.26

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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