ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6632006

COc1ccc(c(c1)C=NNC(=O)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)Br)O

Chemical ID:

6632006

Name [?]:

N'-[2-[(4-bromophenyl)carbamoyl]phenyl]-N-[(2-hydroxy-5-methoxy-phenyl)methyleneamino]oxamide

SMILES [?]:

COc1ccc(c(c1)C=NNC(=O)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)Br)O

InChi [?]:

InChI=1/C23H19BrN4O5/c1-33-17-10-11-20(29)14(12-17)13-25-28-23(32)22(31)27-19-5-3-2-4-18(19)21(30)26-16-8-6-15(24)7-9-16/h2-13,29H,1H3,(H,26,30)(H,27,31)(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,18,28,30,27,31,4,5,8,9,7,29,26,3,22,17,6,23,14,12,32,10,25,16,11,33,24,15,13,2/E:(6,7)(8,9)/rA:33nCOCCCCCCCNNCOCONCCCCCCCONCCCCCCBrO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;s11;d12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₄O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3561
Area:	691.582
Solvation:	-5.93345
Coulombic:	-88.4351

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	511.325
H-Bond Donors:	4
H-Bond Acceptors:	9
XLogP:	4.73
LogP (Chemaxon):	4.29

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