ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6621519

COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc4ccccc4c3

Chemical ID:

6621519

Name [?]:

[2-methoxy-4-[[2-(2-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc4ccccc4c3

InChi [?]:

InChI=1/C27H21ClN2O5/c1-33-25-14-18(6-13-24(25)35-27(32)20-7-10-22(28)11-8-20)16-29-30-26(31)17-34-23-12-9-19-4-2-3-5-21(19)15-23/h2-16H,17H2,1H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,31,32,30,33,6,13,17,28,14,16,27,7,4,35,19,24,5,29,12,34,15,26,8,3,22,10,18,20,21,23,11,2,25,9/E:(7,8)(10,11)/rA:35nCOCCCCCCOCOCCCCCCClCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;s29;d30;s31;d32;d29s33;d26s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₁ClN₂O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0236
Area:	748.215
Solvation:	-7.68175
Coulombic:	-54.8976

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	488.919
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.71
LogP (Chemaxon):	5.51

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