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Chemical ID: 6773590
Chemical ID:
6773590
Name [?]:
N,N-diethyl-2-[[5-imino-4-(4-methoxyphenyl)-7-methyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-3-yl]sulfanyl]acetamide
SMILES [?]:
CCN(CC)C(=O)CSc1nc2c(c(n[nH]2)C)c(=N)n1c3ccc(cc3)OC
InChi [?]:
InChI=1/C19H24N6O2S/c1-5-24(6-2)15(26)11-28-19-21-18-16(12(3)22-23-18)17(20)25(19)13-7-9-14(27-4)10-8-13/h7-10,20H,5-6,11H2,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,17,28,2,4,22,26,23,25,8,14,21,24,6,13,18,12,10,19,11,15,16,3,20,7,27,9/E:(1,2)(5,6)(7,8)(9,10)/rA:28nCCNCCCOCSCNCCCNNCCNNCCCCCCOC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;s13;d14;s12s15;s14;s13;w18;s10s18;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24N6O2S |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1861 |
Area: | 603.545 |
Solvation: | -4.90256 |
Coulombic: | -56.196 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.499 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.18 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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