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Chemical ID: 6023006

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C5CC5

Chemical ID:

6023006

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-cyclopropyl-4-methyl-3-nitro-benzamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C5CC5

InChi [?]:

InChI=1/C26H25N3O6S/c1-17-4-6-19(12-22(17)29(32)33)26(31)28(20-7-8-20)15-25(30)27(14-21-3-2-10-36-21)13-18-5-9-23-24(11-18)35-16-34-23/h2-6,9-12,20H,7-8,13-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,31,30,3,20,4,35,36,21,32,24,6,18,28,14,26,2,19,5,34,29,7,22,23,15,11,17,13,8,16,12,9,10,27,25,33/E:(7,8)(32,33)/CRV:29.5/rA:36nCCCCCCCN+OO-CONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;s17;s28;d29;s30;d31;s29s32;s13;s34;s34s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₃O₆S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	7.23728
Area:	692.605
Solvation:	-10.0778
Coulombic:	-62.6694

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	507.559
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	3.66
LogP (Chemaxon):	3.83

Name Annotations

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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