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Chemical ID: 4112364

c1ccc(c(c1)COc2ccc(cc2)C3C4C5CCC(C5)C4c6cc(ccc6N3)[N+](=O)[O-])Cl

Chemical ID:

4112364

Name [?]:

None

SMILES [?]:

c1ccc(c(c1)COc2ccc(cc2)C3C4C5CCC(C5)C4c6cc(ccc6N3)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C27H25ClN2O3/c28-23-4-2-1-3-19(23)15-33-21-10-7-16(8-11-21)27-26-18-6-5-17(13-18)25(26)22-14-20(30(31)32)9-12-24(22)29-27/h1-4,7-12,14,17-18,25-27,29H,5-6,13,15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,19,18,11,13,26,10,14,27,21,24,7,12,20,17,5,25,9,23,4,28,22,16,15,33,29,30,31,32,8/E:(7,8)(10,11)(31,32)/CRV:30.5/rA:33cCCCCCCCOCCCCCCCCCCCCCCCCCCCCNN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;s17;s18;s19;s17s20;s16s20;s22;s23;d24;s25;d26;d23s27;s15s28;s25;d30;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅ClN₂O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	5

ZAP Information [?]

Total:	8.78318
Area:	654.925
Solvation:	-7.58996
Coulombic:	-35.0579

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	460.952
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.41
LogP (Chemaxon):	6.62

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