Chemical ID: 5160631

CCCOC(=O)Cn1cnc2c(c1=O)c(c(s2)C)C
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

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Descriptor Annotations

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