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Chemical ID: 6609345
Chemical ID:
6609345
Name [?]:
(4-bromo-3-methyl-phenyl)carbamoylmethyl 4-dimethylaminobenzoate
SMILES [?]:
Cc1cc(ccc1Br)NC(=O)COC(=O)c2ccc(cc2)N(C)C
InChi [?]:
InChI=1/C18H19BrN2O3/c1-12-10-14(6-9-16(12)19)20-17(22)11-24-18(23)13-4-7-15(8-5-13)21(2)3/h4-10H,11H2,1-3H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,23,24,17,21,5,18,20,6,3,12,2,16,4,19,7,10,14,8,9,22,11,15,13/E:(2,3)(4,5)(7,8)/rA:24nCCCCCCCBrNCOCOCOCCCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19BrN2O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6926 |
Area: | 571.387 |
Solvation: | -3.59206 |
Coulombic: | -47.2001 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 391.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.93 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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