Chemical ID: 7114532

Cc1c(sc2c1c(nc(n2)C)NCCC(=O)O)C
Chemical ID:
7114532
Name [?]:
3-[(3,7,8-trimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)amino]propanoic acid
SMILES [?]:
Cc1c(sc2c1c(nc(n2)C)NCCC(=O)O)C
InChi [?]:
InChI=1/C12H15N3O2S/c1-6-7(2)18-12-10(6)11(14-8(3)15-12)13-5-4-9(16)17/h4-5H2,1-3H3,(H,16,17)(H,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,18,11,14,13,2,3,9,15,6,7,5,12,8,10,16,17,4/E:(16,17)/rA:18nCCCSCCCNCNCNCCCOOC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s9;s7;s12;s13;s14;d15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H15N3O2S
All Atoms:33
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.84853
Area:454.745
Solvation:-2.52008
Coulombic:-47.7818
Bond Count [?]
All:19
Single:14
Double:5
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:265.333
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:1.46
LogP (Chemaxon):2.38

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