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Chemical ID: 5365307
Chemical ID:
5365307
Name [?]:
dicyclohexylcarbamoylmethyl 2-bromobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)OCC(=O)N(C2CCCCC2)C3CCCCC3)Br
InChi [?]:
InChI=1/C21H28BrNO3/c22-19-14-8-7-13-18(19)21(25)26-15-20(24)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h7-8,13-14,16-17H,1-6,9-12,15H2
InChi Info:
AuxInfo=1/0/N:17,23,16,18,22,24,1,2,15,19,21,25,6,3,10,14,20,5,4,11,7,26,13,12,8,9/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/rA:26nCCCCCCCOOCCONCCCCCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;s13;s20;s21;s22;s23;s20s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28BrNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9786 |
Area: | 577.123 |
Solvation: | -2.44943 |
Coulombic: | -39.0092 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 422.356 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.73 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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