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Chemical ID: 6638258
Chemical ID:
6638258
Name [?]:
2-[(4-nitrophenyl)carbamoylmethylsulfinyl]acetic acid
SMILES [?]:
c1cc(ccc1NC(=O)CS(=O)CC(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C10H10N2O6S/c13-9(5-19(18)6-10(14)15)11-7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,10,13,6,3,8,14,7,17,9,15,16,18,19,12,11/E:(1,2)(3,4)(14,15)(16,17)/CRV:12.5/rA:19cCCCCCCNCOCSOCCOON+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;d11;s11;s13;d14;s14;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10N2O6S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.292302 |
Area: | 469.856 |
Solvation: | -12.0387 |
Coulombic: | -55.5452 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 286.262 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | -0.93 |
LogP (Chemaxon): | -0.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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