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Chemical ID: 6127306
Chemical ID:
6127306
Name [?]:
2-acetamido-3-phenylazosulfanyl-propanoic acid
SMILES [?]:
CC(=O)NC(CSN=Nc1ccccc1)C(=O)O
InChi [?]:
InChI=1/C11H13N3O3S/c1-8(15)12-10(11(16)17)7-18-14-13-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,13,12,14,11,15,6,2,10,5,16,4,9,8,3,17,18,7/E:(3,4)(5,6)(16,17)/rA:18cCCONCCSNNCCCCCCCOO/rB:s1;d2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s5;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.63226 |
Area: | 460.157 |
Solvation: | -3.87167 |
Coulombic: | -48.255 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 267.305 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.31 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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