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Chemical ID: 6016707

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(C)C)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4ccco4

Chemical ID:

6016707

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(C)C)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4ccco4

InChi [?]:

InChI=1/C27H29N3O7/c1-18(2)13-29(27(32)21-8-6-19(3)23(12-21)30(33)34)16-26(31)28(15-22-5-4-10-35-22)14-20-7-9-24-25(11-20)37-17-36-24/h4-12,18H,13-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:16,17,1,35,34,3,24,4,25,36,28,6,14,22,32,18,30,15,2,23,5,33,7,26,27,19,11,21,13,8,20,12,9,10,37,31,29/E:(1,2)(33,34)/CRV:30.5/rA:37nCCCCCCCN+OO-CONCCCCCCONCCCCCCCOCOCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;s15;s15;s13;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s27;s29;s26s30;s21;s32;d33;s34;d35;s33s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₉N₃O₇
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	7.18973
Area:	736.808
Solvation:	-11.2305
Coulombic:	-68.9382

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	507.535
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	3.83
LogP (Chemaxon):	4.18

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