ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6629039

Cc1cccc(c1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(C)Oc4ccc(cc4)Cl

Chemical ID:

6629039

Name [?]:

[1-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]-2-naphthyl] 3-methylbenzoate

SMILES [?]:

Cc1cccc(c1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(C)Oc4ccc(cc4)Cl

InChi [?]:

InChI=1/C28H23ClN2O4/c1-18-6-5-8-21(16-18)28(33)35-26-15-10-20-7-3-4-9-24(20)25(26)17-30-31-27(32)19(2)34-23-13-11-22(29)12-14-23/h3-17,19H,1-2H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,27,16,17,4,3,15,5,18,13,31,33,30,34,12,7,21,2,26,14,6,32,29,19,20,11,24,8,35,22,23,25,9,28,10/E:(11,12)(13,14)/rA:35cCCCCCCCCOOCCCCCCCCCCCNNCOCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s20;w21;s22;s23;d24;s24;s26;s26;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₃ClN₂O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3639
Area:	703.781
Solvation:	-5.23069
Coulombic:	-49.4452

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	486.946
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	8.03
LogP (Chemaxon):	6.77

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