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Chemical ID: 6016482

c1cc(oc1)CN(Cc2ccc(cc2)F)C(=O)CN(CCN3CCOCC3)C(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6016482

Name [?]:

N-[[(4-fluorophenyl)methyl-(2-furylmethyl)carbamoyl]methyl]-N-(2-morpholinoethyl)-4-nitro-benzamide

SMILES [?]:

c1cc(oc1)CN(Cc2ccc(cc2)F)C(=O)CN(CCN3CCOCC3)C(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C27H29FN4O6/c28-23-7-3-21(4-8-23)18-31(19-25-2-1-15-38-25)26(33)20-30(12-11-29-13-16-37-17-14-29)27(34)22-5-9-24(10-6-22)32(35)36/h1-10,15H,11-14,16-20H2

InChi Info:

AuxInfo=1/0/N:1,2,10,14,31,35,11,13,32,34,21,20,23,27,5,24,26,8,6,18,9,30,12,33,3,16,28,15,22,19,7,36,17,29,37,38,25,4/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(35,36)/CRV:32.5/rA:38nCCCOCCNCCCCCCCFCOCNCCNCCOCCCOCCCCCCN+OO-/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s7;d16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s22s26;s19;d28;s28;s30;d31;s32;d33;d30s34;s33;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₉FN₄O₆
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	5.11984
Area:	714.863
Solvation:	-12.7517
Coulombic:	-68.096

Bond Count [?]

All:	41
Single:	30
Double:	11
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	524.541
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	2.38
LogP (Chemaxon):	2.59

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value