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Chemical ID: 7303576
Chemical ID:
7303576
Name [?]:
None
SMILES [?]:
CCC(C)NC(=O)CSc1nnc2n1c3ccccc3c(=O)n2CC=C
InChi [?]:
InChI=1/C18H21N5O2S/c1-4-10-22-16(25)13-8-6-7-9-14(13)23-17(22)20-21-18(23)26-11-15(24)19-12(3)5-2/h4,6-9,12H,1,5,10-11H2,2-3H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:26,1,4,25,2,18,17,19,16,24,8,3,20,15,6,21,13,10,5,12,11,23,14,7,22,9/rA:26cCCCCNCOCSCNNCNCCCCCCCONCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;d21;s13s21;s23;s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N5O2S |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.845 |
Area: | 584.527 |
Solvation: | -2.76815 |
Coulombic: | -53.0436 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 371.458 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.02 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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