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Chemical ID: 6146896
Chemical ID:
6146896
Name [?]:
(2-chlorophenyl)carbamoylmethyl 3,4-dimethylbenzoate
SMILES [?]:
Cc1ccc(cc1C)C(=O)OCC(=O)Nc2ccccc2Cl
InChi [?]:
InChI=1/C17H16ClNO3/c1-11-7-8-13(9-12(11)2)17(21)22-10-16(20)19-15-6-4-3-5-14(15)18/h3-9H,10H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,8,19,18,20,17,3,4,6,12,2,7,5,21,16,13,9,22,15,14,10,11/rA:22nCCCCCCCCCOOCCONCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClNO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4383 |
Area: | 531.988 |
Solvation: | -2.86135 |
Coulombic: | -42.7544 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.767 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.19 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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