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Chemical ID: 4137050

Cc1cccc(c1)C(=O)Oc2ccc(cc2C=NNC(=O)C(c3ccccc3)O)Br

Chemical ID:

4137050

Name [?]:

[4-bromo-2-[(2-hydroxy-2-phenyl-acetyl)aminoiminomethyl]phenyl] 3-methylbenzoate

SMILES [?]:

Cc1cccc(c1)C(=O)Oc2ccc(cc2C=NNC(=O)C(c3ccccc3)O)Br

InChi [?]:

InChI=1/C23H19BrN2O4/c1-15-6-5-9-17(12-15)23(29)30-20-11-10-19(24)13-18(20)14-25-26-22(28)21(27)16-7-3-2-4-8-16/h2-14,21,27H,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,26,25,27,4,3,24,28,5,13,12,7,15,17,2,23,6,16,14,11,22,20,8,30,18,19,29,21,9,10/E:(3,4)(7,8)/rA:30cCCCCCCCCOOCCCCCCCNNCOCCCCCCCOBr/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s22;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₂O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9664
Area:	617.048
Solvation:	-4.4598
Coulombic:	-59.2079

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	467.312
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.55
LogP (Chemaxon):	5.42

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value