ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4363599

Cc1c(cccc1Cl)NC(=O)C2(CC3c4ccccc4C2c5c3cccc5)C

Chemical ID:

4363599

Name [?]:

None

SMILES [?]:

Cc1c(cccc1Cl)NC(=O)C2(CC3c4ccccc4C2c5c3cccc5)C

InChi [?]:

InChI=1/C25H22ClNO/c1-15-21(26)12-7-13-22(15)27-24(28)25(2)14-20-16-8-3-5-10-18(16)23(25)19-11-6-4-9-17(19)20/h3-13,20,23H,14H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,28,17,25,18,26,5,16,24,19,27,6,4,13,2,15,23,20,22,14,7,3,21,10,12,8,9,11/E:(3,4)(5,6)(8,9)(10,11)(16,17)(18,19)/rA:28cCCCCCCCClNCOCCCCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;s14;s15;d16;s17;d18;d15s19;s12s20;s21;s14s22;d23;s24;d25;d22s26;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂ClNO
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9587
Area:	567.57
Solvation:	-2.23053
Coulombic:	-24.5588

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	387.901
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.27
LogP (Chemaxon):	6.19

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