Chemical ID: 4896617

c1ccc(cc1)c2c3c(c4c5c(c(ncn5)N6CCNCC6)sc4n2)CCC3
Chemical ID:
4896617
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2c3c(c4c5c(c(ncn5)N6CCNCC6)sc4n2)CCC3
InChi [?]:
InChI=1/C22H21N5S/c1-2-5-14(6-3-1)18-16-8-4-7-15(16)17-19-20(28-22(17)26-18)21(25-13-24-19)27-11-9-23-10-12-27/h1-3,5-6,13,23H,4,7-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,27,3,5,26,28,19,21,18,22,15,4,9,8,10,7,11,12,13,24,20,16,14,25,17,23/E:(2,3)(5,6)(9,10)(11,12)/rA:28nCCCCCCCCCCCCCNCNNCCNCCSCNCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;s11;d12;s13;d14;d11s15;s13;s17;s18;s19;s20;s17s21;s12;d10s23;d7s24;s9;s26;s8s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21N5S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.883
Area:565.246
Solvation:-2.24816
Coulombic:-33.6034
Bond Count [?]
All:33
Single:24
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:387.502
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.82
LogP (Chemaxon):5.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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