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Chemical ID: 6618601

Chemical ID:

6618601

Name [?]:

(4-bromo-2,3-dimethyl-phenyl)carbamoylmethyl 2-aminobenzoate

SMILES [?]:

Cc1c(c(ccc1NC(=O)COC(=O)c2ccccc2N)Br)C

InChi [?]:

InChI=1/C17H17BrN2O3/c1-10-11(2)15(8-7-13(10)18)20-16(21)9-23-17(22)12-5-3-4-6-14(12)19/h3-8H,9,19H2,1-2H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:23,1,17,18,16,19,5,6,11,3,2,15,4,20,7,9,13,22,21,8,10,14,12/rA:23nCCCCCCCNCOCOCOCCCCCCNBrC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇BrN₂O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2755
Area:	535.149
Solvation:	-3.10324
Coulombic:	-58.0033

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	377.233
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	3.56
LogP (Chemaxon):	3.62

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value