Chemical ID: 6833862

Cc1c(sc2c1c(ncn2)NCC(=O)[O-])C
Chemical ID:
6833862
Name [?]:
2-[(7,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)amino]acetate
SMILES [?]:
Cc1c(sc2c1c(ncn2)NCC(=O)[O-])C
InChi [?]:
InChI=1/C10H11N3O2S/c1-5-6(2)16-10-8(5)9(12-4-13-10)11-3-7(14)15/h4H,3H2,1-2H3,(H,14,15)(H,11,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,16,12,9,2,3,13,6,7,5,11,8,10,14,15,4/E:(14,15)/rA:16nCCCSCCCNCNNCCOO-C/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s7;s11;s12;d13;s13;s3;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H10N3O2S-
All Atoms:26
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:-33.2788
Area:397.12
Solvation:-43.2068
Coulombic:-22.9368
Bond Count [?]
All:17
Single:12
Double:5
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:236.271
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:-0.14
LogP (Chemaxon):1.49

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