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Chemical ID: 6631387

CCC(C(=O)NN=Cc1ccc(cc1)OCC(=O)O)Oc2ccc3ccccc3c2Br

Chemical ID:

6631387

Name [?]:

2-[4-[2-[(1-bromo-2-naphthyl)oxy]butanoylaminoiminomethyl]phenoxy]acetic acid

SMILES [?]:

CCC(C(=O)NN=Cc1ccc(cc1)OCC(=O)O)Oc2ccc3ccccc3c2Br

InChi [?]:

InChI=1/C23H21BrN2O5/c1-2-19(31-20-12-9-16-5-3-4-6-18(16)22(20)24)23(29)26-25-13-15-7-10-17(11-8-15)30-14-21(27)28/h3-13,19H,2,14H2,1H3,(H,26,29)(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,26,27,25,28,10,14,23,11,13,22,8,16,9,24,12,29,3,21,17,30,4,31,7,6,18,19,5,15,20/E:(7,8)(10,11)(27,28)/rA:31cCCCCONNCCCCCCCOCCOOOCCCCCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s3;s20;s21;d22;s23;s24;d25;s26;d27;d24s28;d21s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁BrN₂O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	9.11664
Area:	669.06
Solvation:	-7.60985
Coulombic:	-61.615

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	485.327
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.92
LogP (Chemaxon):	4.98

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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