ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4136352

COc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)C(c3ccccc3)O)Br

Chemical ID:

4136352

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)C(c3ccccc3)O)Br

InChi [?]:

InChI=1/C23H19BrN2O5/c1-30-19-10-7-16(8-11-19)23(29)31-20-12-9-18(24)13-17(20)14-25-26-22(28)21(27)15-5-3-2-4-6-15/h2-14,21,27H,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,25,29,5,7,14,4,8,13,16,18,24,6,17,15,3,12,23,21,9,31,19,20,30,22,10,2,11/E:(3,4)(5,6)(7,8)(10,11)/rA:31cCOCCCCCCCOOCCCCCCCNNCOCCCCCCCOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;w18;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s23;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₂O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	9.89987
Area:	632.24
Solvation:	-5.90614
Coulombic:	-65.3203

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	483.311
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.03
LogP (Chemaxon):	4.7

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