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Chemical ID: 5484855
Chemical ID:
5484855
Name [?]:
8-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-2-thia-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CN1CCCN(CC1)C(=O)c2ccc3c(c2)NC(=O)CS3
InChi [?]:
InChI=1/C15H19N3O2S/c1-17-5-2-6-18(8-7-17)15(20)11-3-4-13-12(9-11)16-14(19)10-21-13/h3-4,9H,2,5-8,10H2,1H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,4,12,13,3,5,8,7,16,20,11,15,14,18,9,17,2,6,19,10,21/rA:21cCNCCCNCCCOCCCCCCNCOCS/rB:s1;s2;s3;s4;s5;s6;s2s7;s6;d9;s9;s11;d12;s13;d14;d11s15;s15;s17;d18;s18;s14s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19N3O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.86292 |
Area: | 475.787 |
Solvation: | -3.03176 |
Coulombic: | -42.1545 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 305.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.76 |
LogP (Chemaxon): | 0.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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