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Chemical ID: 7114532
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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