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Chemical ID: 4136900

c1ccc(cc1)C(C(=O)NN=Cc2cc(ccc2OC(=O)c3ccccc3)Br)O

Chemical ID:

4136900

Name [?]:

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

SMILES [?]:

c1ccc(cc1)C(C(=O)NN=Cc2cc(ccc2OC(=O)c3ccccc3)Br)O

InChi [?]:

InChI=1/C22H17BrN2O4/c23-18-11-12-19(29-22(28)16-9-5-2-6-10-16)17(13-18)14-24-25-21(27)20(26)15-7-3-1-4-8-15/h1-14,20,26H,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,25,2,6,24,26,3,5,23,27,16,17,14,12,4,22,13,15,18,7,8,20,28,11,10,29,9,21,19/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCCCCCCCCONNCCCCCCCOCOCCCCCCBrO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇BrN₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.1572
Area:	621.214
Solvation:	-4.37313
Coulombic:	-59.3215

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	453.285
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.11
LogP (Chemaxon):	4.95

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