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Chemical ID: 6609260
Chemical ID:
6609260
Name [?]:
None
SMILES [?]:
CCN(c1ccccc1)C(=O)CSc2nnc3n2c4ccccc4c(=O)n3CC=C
InChi [?]:
InChI=1/C22H21N5O2S/c1-3-14-26-20(29)17-12-8-9-13-18(17)27-21(26)23-24-22(27)30-15-19(28)25(4-2)16-10-6-5-7-11-16/h3,5-13H,1,4,14-15H2,2H3
InChi Info:
AuxInfo=1/0/N:30,1,29,2,7,6,8,22,21,5,9,23,20,28,12,4,24,19,10,25,17,14,16,15,3,27,18,11,26,13/E:(6,7)(10,11)/rA:30nCCNCCCCCCCOCSCNNCNCCCCCCCONCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s24;d25;s17s25;s27;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N5O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6825 |
Area: | 636.697 |
Solvation: | -3.23492 |
Coulombic: | -48.7342 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.501 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.91 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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