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Chemical ID: 3999659
Chemical ID:
3999659
Name [?]:
methyl 3-amino-4-chloro-benzoate
SMILES [?]:
COC(=O)c1ccc(c(c1)N)Cl
InChi [?]:
InChI=1/C8H8ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,10,5,8,9,3,12,11,4,2/rA:12nCOCOCCCCCCNCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s8;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8ClNO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.07378 |
Area: | 346.983 |
Solvation: | -1.6008 |
Coulombic: | -37.0904 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 185.607 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.76 |
LogP (Chemaxon): | 1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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