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Chemical ID: 6633499
Chemical ID:
6633499
Name [?]:
2-(4-chlorobenzoyl)amino-3-hydroxy-propanoic acid
SMILES [?]:
c1cc(ccc1C(=O)NC(CO)C(=O)O)Cl
InChi [?]:
InChI=1/C10H10ClNO4/c11-7-3-1-6(2-4-7)9(14)12-8(5-13)10(15)16/h1-4,8,13H,5H2,(H,12,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,6,3,10,7,13,16,9,12,8,14,15/E:(1,2)(3,4)(15,16)/rA:16cCCCCCCCONCCOCOOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s10;d13;s13;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10ClNO4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.06266 |
Area: | 422.963 |
Solvation: | -3.5114 |
Coulombic: | -66.3689 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 243.643 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 0.83 |
LogP (Chemaxon): | 0.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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