Chemical ID: 6127306

CC(=O)NC(CSN=Nc1ccccc1)C(=O)O
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

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