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Chemical ID: 3991390
Chemical ID:
3991390
Name [?]:
3-(2-chloroacetyl)aminobenzoic acid
SMILES [?]:
c1cc(cc(c1)NC(=O)CCl)C(=O)O
InChi [?]:
InChI=1/C9H8ClNO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,10,3,5,8,12,11,7,9,13,14/E:(13,14)/rA:14nCCCCCCNCOCClCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s3;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8ClNO3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.10988 |
Area: | 381.55 |
Solvation: | -3.42887 |
Coulombic: | -46.9705 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 213.617 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.13 |
LogP (Chemaxon): | 1.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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