Chemical ID: 6856898

CCCCCn1cnc2c(c1=O)c(c(s2)C(=O)[O-])C
Chemical ID:
6856898
Name [?]:
7-methyl-5-oxo-4-pentyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
CCCCCn1cnc2c(c1=O)c(c(s2)C(=O)[O-])C
InChi [?]:
InChI=1/C13H16N2O3S/c1-3-4-5-6-15-7-14-11-9(12(15)16)8(2)10(19-11)13(17)18/h7H,3-6H2,1-2H3,(H,17,18)/p-1
InChi Info:
AuxInfo=1/1/N:1,19,2,3,4,5,7,13,10,14,9,11,16,8,6,12,17,18,15/E:(17,18)/rA:19nCCCCCNCNCCCOCCSCOO-C/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s6s10;d11;s10;d13;s9s14;s14;d16;s16;s13;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15N2O3S-
All Atoms:34
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:-30.9881
Area:466.199
Solvation:-42.643
Coulombic:-24.6675
Bond Count [?]
All:20
Single:15
Double:5
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:279.336
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:0.97
LogP (Chemaxon):2.3

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Descriptor Annotations

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