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Chemical ID: 3901765

c1ccc2c(c1)c(c(s2)C(=O)N(Cc3cc4cc5c(cc4[nH]c3=O)OCO5)CC6CCCO6)Cl

Chemical ID:

3901765

Name [?]:

None

SMILES [?]:

c1ccc2c(c1)c(c(s2)C(=O)N(Cc3cc4cc5c(cc4[nH]c3=O)OCO5)CC6CCCO6)Cl

InChi [?]:

InChI=1/C25H21ClN2O5S/c26-22-17-5-1-2-6-21(17)34-23(22)25(30)28(12-16-4-3-7-31-16)11-15-8-14-9-19-20(33-13-32-19)10-18(14)27-24(15)29/h1-2,5-6,8-10,16H,3-4,7,11-13H2,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,31,30,6,3,32,15,17,20,13,28,26,16,14,29,5,21,18,19,4,7,8,23,10,34,22,12,24,11,33,27,25,9/rA:34cCCCCCCCCSCONCCCCCCCCCNCOOCOCCCCCOCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s10;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;s21;s14s22;d23;s19;s25;s18s26;s12;s28;s29;s30;s31;s29s32;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClN₂O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1417
Area:	662.653
Solvation:	-6.42463
Coulombic:	-62.1727

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	496.963
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.43
LogP (Chemaxon):	4.08

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value