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Chemical ID: 6731522
Chemical ID:
6731522
Name [?]:
2-[(2,3-dimethylcyclohexyl)carbamoyl]benzoate
SMILES [?]:
CC1CCCC(C1C)NC(=O)c2ccccc2C(=O)[O-]
InChi [?]:
InChI=1/C16H21NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,17,18)(H,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:1,8,14,15,4,3,13,16,5,2,7,12,17,6,10,18,9,11,19,20/E:(19,20)/rA:20cCCCCCCCCNCOCCCCCCCOO-/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20NO3- |
All Atoms: | 40 |
Heavy Atoms: | 20 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -33.2329 |
Area: | 459.633 |
Solvation: | -44.7237 |
Coulombic: | -19.9812 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 274.335 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.19 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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