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Chemical ID: 6876135
Chemical ID:
6876135
Name [?]:
(2,5-dimethylphenyl)carbamoylmethyl naphthalene-1-carboxylate
SMILES [?]:
Cc1ccc(c(c1)NC(=O)COC(=O)c2cccc3c2cccc3)C
InChi [?]:
InChI=1/C21H19NO3/c1-14-10-11-15(2)19(12-14)22-20(23)13-25-21(24)18-9-5-7-16-6-3-4-8-17(16)18/h3-12H,13H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,23,22,17,24,18,21,16,3,4,7,11,2,5,19,20,15,6,9,13,8,10,14,12/rA:25nCCCCCCCNCOCOCOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d21;s22;s19d23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO3 |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6418 |
Area: | 551.539 |
Solvation: | -3.14666 |
Coulombic: | -43.0778 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.38 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.62 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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