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Chemical ID: 5160631
Chemical ID:
5160631
Name [?]:
propyl 2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)acetate
SMILES [?]:
CCCOC(=O)Cn1cnc2c(c1=O)c(c(s2)C)C
InChi [?]:
InChI=1/C13H16N2O3S/c1-4-5-18-10(16)6-15-7-14-12-11(13(15)17)8(2)9(3)19-12/h7H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,18,2,3,7,9,15,16,5,12,11,13,10,8,6,14,4,17/rA:19nCCCOCOCNCNCCCOCCSCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O3S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.00542 |
Area: | 472.935 |
Solvation: | -2.81797 |
Coulombic: | -40.5669 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 280.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.67 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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